[ { "key": "885GWXJT", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/885GWXJT", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/885GWXJT", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Nikitina and Sheridan", "parsedDate": "2005", "numChildren": 2 }, "data": { "key": "885GWXJT", "version": 1, "itemType": "journalArticle", "title": "Geometry and Aromaticity in Highly Strained Heterocyclic Allenes:  Characterization of a 2,3-Didehydro-2H-thiopyran", "creators": [ { "creatorType": "author", "firstName": "Asya F.", "lastName": "Nikitina" }, { "creatorType": "author", "firstName": "Robert S.", "lastName": "Sheridan" } ], "abstractNote": "The highly strained cyclic allene 2,3-didehydro-2H-thiopyran was generated by irradiation of matrix-isolated 2-benzothienylchlorocarbene and characterized by IR and UV/vis spectroscopy, in situ trapping, and DFT modeling. Calculations indicate that the allenic moiety in this system, although less aromatic in character, is relatively more stable than in the corresponding oxa system. It is suggested that the thio ring system can more readily accommodate the allenic geometry.", "publicationTitle": "Organic Letters", "publisher": "", "place": "", "date": "2005", "volume": "7", "issue": "20", "section": "", "partNumber": "", "partTitle": "", "pages": "4467-4470", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1021/ol051733x", "citationKey": "", "url": "http://dx.doi.org/10.1021/ol051733x", "accessDate": "2010-05-30T08:47:58Z", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "Geometry and Aromaticity in Highly Strained Heterocyclic Allenes", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": { "dc:relation": "http://zotero.org/groups/19074/items/AGFPQIGI" }, "dateAdded": "2010-05-30T08:47:58Z", "dateModified": "2010-05-30T08:48:09Z" } }, { "key": "F7EUZT5W", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/F7EUZT5W", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/F7EUZT5W", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/19074/items/885GWXJT", "type": "application/json" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } } }, "data": { "key": "F7EUZT5W", "version": 1, "parentItem": "885GWXJT", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text Snapshot", "accessDate": "2010-05-30T08:48:00Z", "url": "http://pubs.acs.org/doi/full/10.1021/ol051733x", "note": "", "contentType": "", "charset": "", "filename": "Nikitina and Sheridan - 2005 - Geometry and Aromaticity in Highly Strained Hetero", "md5": null, "mtime": null, "tags": [], "relations": {}, "dateAdded": "2010-05-30T08:48:00Z", "dateModified": "2010-05-30T08:48:06Z" } }, { "key": "NUKNZSJU", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/NUKNZSJU", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/NUKNZSJU", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/19074/items/885GWXJT", "type": "application/json" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "NUKNZSJU", "version": 1, "parentItem": "885GWXJT", "itemType": "note", "note": "PMID: 16178560", "tags": [], "relations": {}, "dateAdded": "2010-05-30T08:47:59Z", "dateModified": "2010-05-30T08:47:59Z" } }, { "key": "HW9R3V2A", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/HW9R3V2A", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/HW9R3V2A", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Nicolaides et al.", "parsedDate": "2001-03-01", "numChildren": 2 }, "data": { "key": "HW9R3V2A", "version": 1, "itemType": "journalArticle", "title": "The Elusive Benzocyclobutenylidene:  A Combined Computational and Experimental Attempt", "creators": [ { "creatorType": "author", "firstName": "Athanassios", "lastName": "Nicolaides" }, { "creatorType": "author", "firstName": "Takeshi", "lastName": "Matsushita" }, { "creatorType": "author", "firstName": "Kohichi", "lastName": "Yonezawa" }, { "creatorType": "author", "firstName": "Shinji", "lastName": "Sawai" }, { "creatorType": "author", "firstName": "Hideo", "lastName": "Tomioka" }, { "creatorType": "author", "firstName": "Louise L.", "lastName": "Stracener" }, { "creatorType": "author", "firstName": "Jonathan A.", "lastName": "Hodges" }, { "creatorType": "author", "firstName": "Robert J.", "lastName": "McMahon" } ], "abstractNote": "Ab initio and density functional theory calculations predict that benzocyclobutenylidene (1) has a singlet ground state in contrast to the parent phenylcarbene and many other simply substituted arylcarbenes. Calculations also predict that 1 should lie in a relatively deep potential well, while its triplet state is 14.5 kcal mol-1 higher in energy. However, attempts to observe 1 directly by photolysis of two different nitrogenous precursors were not successful. Irradiation of diazobenzocyclobutene (7) (λ > 534 nm or λ > 300 nm) or azibenzocyclobutene (10) (λ > 328 nm) in Ar matrixes at 10 K leads to the formation of the strained cycloalkyne 7-methylenecyclohepta-3,5-dien-1-yne (3). 13C-Labeled 3 was also prepared in a similar manner. There is very good agreement between experimental IR spectra and computationally derived harmonic vibrational frequencies for 3 and [13C]-3 and excellent agreement between observed and calculated isotopic shifts. Prolonged short-wavelength irradiation converts 3 into benzocyclobutadiene (5). Phenylacetylene (6) and benzocyclobutadiene dimer (11) were identified as products arising from flash vacuum pyrolysis of diazirine 10 at 500 °C.", "publicationTitle": "Journal of the American Chemical Society", "publisher": "", "place": "", "date": "March 01, 2001", "volume": "123", "issue": "12", "section": "", "partNumber": "", "partTitle": "", "pages": "2870-2876", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1021/ja0039482", "citationKey": "", "url": "http://dx.doi.org/10.1021/ja0039482", "accessDate": "2010-05-30T08:45:35Z", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "The Elusive Benzocyclobutenylidene", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": { "dc:relation": "http://zotero.org/groups/19074/items/AGFPQIGI" }, "dateAdded": "2010-05-30T08:45:35Z", "dateModified": "2010-05-30T08:46:07Z" } }, 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"meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Zhao and Truhlar", "parsedDate": "2007", "numChildren": 1 }, "data": { "key": "I9ERXT99", "version": 1, "itemType": "journalArticle", "title": "The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals", "creators": [ { "creatorType": "author", "firstName": "Yan", "lastName": "Zhao" }, { "creatorType": "author", "firstName": "Donald G.", "lastName": "Truhlar" } ], "abstractNote": "", "publicationTitle": "Theoretical Chemistry Accounts", "publisher": "", "place": "", "date": "7/2007", "volume": "120", "issue": "1-3", "section": "", "partNumber": "", "partTitle": "", "pages": "215-241", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Theor Chem Account", "DOI": "10.1007/s00214-007-0310-x", "citationKey": "", "url": "http://comp.chem.umn.edu/truhlar/freq_scale.htm", "accessDate": "2010-05-30T08:42:25Z", "PMID": "", "PMCID": "", "ISSN": "1432-881X", "archive": "", "archiveLocation": "", "shortTitle": "The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements", "language": "", "libraryCatalog": "CrossRef", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": {}, "dateAdded": "2010-05-30T08:42:25Z", "dateModified": "2010-05-30T08:42:25Z" } }, { "key": "4MV5IEND", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/4MV5IEND", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/4MV5IEND", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Halls et al.", "parsedDate": "2001-05-18", "numChildren": 1 }, "data": { "key": "4MV5IEND", "version": 1, "itemType": "journalArticle", "title": "Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set", "creators": [ { "creatorType": "author", "firstName": "Mathew D.", "lastName": "Halls" }, { "creatorType": "author", "firstName": "Julia", "lastName": "Velkovski" }, { "creatorType": "author", "firstName": "H. Bernhard", "lastName": "Schlegel" } ], "abstractNote": "Abstract. Scaling factors for obtaining fundamental vibrational frequencies from harmonic frequencies calculated at six of the most\ncommonly used levels of theory have been determined from regression analysis for the polarized-valence triple-zeta (pVTZ)\nSadlej electric property basis set. The Sadlej harmonic frequency scaling factors for first- and second-row molecules were\nderived from a comparison of a total of 900 individual vibrations for 111 molecules with available experimental frequencies.\nOverall, the best performers were the hybrid density functional theory (DFT) methods, Becke's three-parameter exchange functional\nwith the Lee–Yang–Parr fit for the correlation functional (B3-LYP) and Becke's three-parameter exchange functional with Perdew\nand Wang's gradient-corrected correlation functional (B3-PW91). The uniform scaling factors for use with the Sadlej pVTZ basis\nset are 0.9066, 0.9946, 1.0047, 0.9726, 0.9674 and 0.9649 for Hartree–Fock, the Slater–Dirac exchange functional with the\nVosko–Wilk–Nusair fit for the correlation functional (S-VWN), Becke's gradient-corrected exchange functional with the Lee–Yang–Parr\nfit for the correlation functional (B-LYP), B3-LYP, B3-PW91 and second-order Møller–Plesset theory with frozen core (MP2(fc)),\nrespectively. In addition to uniform frequency scaling factors, dual scaling factors were determined to improve the agreement\nbetween computed and observed frequencies. The scaling factors for the wavenumber regions below 1800 cm−1 and above 1800 cm−1 are 0.8981 and 0.9097, 1.0216 and 0.9857, 1.0352 and 0.9948, 0.9927 and 0.9659, 0.9873 and 0.9607, 0.9844 and 0.9584 for\nHartree–Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2(fc), respectively. Hybrid DFT methods along with the Sadlej pVTZ basis\nset provides reliable theoretical vibrational spectra in a cost-effective manner.", "publicationTitle": "Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)", "publisher": "", "place": "", "date": "May 18, 2001", "volume": "105", "issue": "6", "section": "", "partNumber": "", "partTitle": "", "pages": "413-421", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1007/s002140000204", "citationKey": "", "url": "http://dx.doi.org/10.1007/s002140000204", "accessDate": "2010-05-30T08:37:01Z", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "SpringerLink", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": { "dc:relation": "http://zotero.org/groups/19074/items/AGFPQIGI" }, "dateAdded": "2010-05-30T08:37:01Z", "dateModified": "2010-05-30T08:37:14Z" } }, { "key": "34SIQUEV", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/34SIQUEV", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/34SIQUEV", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/19074/items/4MV5IEND", "type": "application/json" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } } }, "data": { "key": "34SIQUEV", "version": 1, "parentItem": "4MV5IEND", "itemType": "attachment", "linkMode": "imported_url", "title": "SpringerLink Snapshot", "accessDate": "2010-05-30T08:37:02Z", "url": "http://www.springerlink.com/content/wvb5gnjlpjn2cy6f/?p=7f3528fce65e49888e3790fe5bf8489f&pi=2", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "wvb5gnjlpjn2cy6f.html", "md5": null, "mtime": null, "tags": [], "relations": {}, "dateAdded": "2010-05-30T08:37:02Z", "dateModified": "2010-05-30T08:37:02Z" } }, { "key": "RIP8JGJG", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/RIP8JGJG", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/RIP8JGJG", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Scott and Radom", "parsedDate": "1996-01-01", "numChildren": 1 }, "data": { "key": "RIP8JGJG", "version": 1, "itemType": "journalArticle", "title": "Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Moller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors", "creators": [ { "creatorType": "author", "firstName": "Anthony P.", "lastName": "Scott" }, { "creatorType": "author", "firstName": "Leo", "lastName": "Radom" } ], "abstractNote": "Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach. Semiempirical methods (AM1 and PM3), conventional uncorrelated and correlated ab initio molecular orbital procedures [HartreeFock (HF), MollerPlesset (MP2), and quadratic configuration interaction including single and double substitutions (QCISD)], and several variants of density functional theory (DFT: B-LYP, B-P86, B3-LYP, B3-P86, and B3-PW91) have been examined in conjunction with the 3-21G, 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-311G(d,p), and 6-311G(df,p) basis sets. The scaling factors for the theoretical harmonic vibrational frequencies were determined by a comparison with the corresponding experimental fundamentals utilizing a total of 1066 individual vibrations. Scaling factors suitable for low-frequency vibrations were obtained from least-squares fits of inverse frequencies. ZPVE scaling factors were obtained from a comparison of the computed ZPVEs (derived from theoretically determined harmonic vibrational frequencies) with ZPVEs determined from experimental harmonic frequencies and anharmonicity corrections for a set of 39 molecules. Finally, scaling factors for theoretical frequencies that are applicable for the computation of thermal contributions to enthalpy and entropy have been derived. A complete set of recommended scale factors is presented. The most successful procedures overall are B3-PW91/6-31G(d), B3-LYP/6-31G(d), and HF/6-31G(d).", "publicationTitle": "The Journal of Physical Chemistry", "publisher": "", "place": "", "date": "January 01, 1996", "volume": "100", "issue": "41", "section": "", "partNumber": "", "partTitle": "", "pages": "16502-16513", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1021/jp960976r", "citationKey": "", "url": "http://dx.doi.org/10.1021/jp960976r", "accessDate": "2010-05-30T08:22:37Z", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "Harmonic Vibrational Frequencies", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": { "dc:relation": "http://zotero.org/groups/19074/items/AGFPQIGI" }, "dateAdded": "2010-05-30T08:22:37Z", "dateModified": "2010-05-30T08:22:46Z" } }, { "key": "NEI2MB6T", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/NEI2MB6T", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/NEI2MB6T", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/19074/items/RIP8JGJG", "type": "application/json" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } } }, "data": { "key": "NEI2MB6T", "version": 1, "parentItem": "RIP8JGJG", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text Snapshot", "accessDate": "2010-05-30T08:22:38Z", "url": "http://pubs.acs.org/doi/full/10.1021/jp960976r", "note": "", "contentType": "", "charset": "", "filename": "Scott and Radom - 1996 - Harmonic Vibrational Frequencies An Evaluation of", "md5": null, "mtime": null, "tags": [], "relations": {}, "dateAdded": "2010-05-30T08:22:38Z", "dateModified": "2010-05-30T08:22:43Z" } }, { "key": "TXBT8KTV", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/TXBT8KTV", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/TXBT8KTV", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Pople et al.", "parsedDate": "1981", "numChildren": 0 }, "data": { "key": "TXBT8KTV", "version": 1, "itemType": "journalArticle", "title": "Molecular orbital studies of vibrational frequencies", "creators": [ { "creatorType": "author", "firstName": "J. A.", "lastName": "Pople" }, { "creatorType": "author", "firstName": "H. B.", "lastName": "Schlegel" }, { "creatorType": "author", "firstName": "R.", "lastName": "Krishnan" }, { "creatorType": "author", "firstName": "D. J.", "lastName": "Defrees" }, { "creatorType": "author", "firstName": "J. S.", "lastName": "Binkley" }, { "creatorType": "author", "firstName": "M. J.", "lastName": "Frisch" }, { "creatorType": "author", "firstName": "R. A.", "lastName": "Whiteside" }, { "creatorType": "author", "firstName": "R. F.", "lastName": "Hout" }, { "creatorType": "author", "firstName": "W. J.", "lastName": "Hehre" } ], "abstractNote": "Molecular orbital techniques for the ab initio computation of harmonic force constants are reviewed. Extensive applications with the split-valence 3-21G basis are described and a systematic comparison between theoretical and experimental frequencies is undertaken. The 3-21G force constants are permanently stored on a disk file and may be used to predict frequencies for isotopically substituted species. Applications are made to some deuterated molecules.", "publicationTitle": "International Journal of Quantum Chemistry", "publisher": "", "place": "", "date": "1981", "volume": "20", "issue": "S15", "section": "", "partNumber": "", "partTitle": "", "pages": "269-278", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1002/qua.560200829", "citationKey": "", "url": "http://dx.doi.org/10.1002/qua.560200829", "accessDate": "2010-05-30T08:15:43Z", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "Wiley InterScience", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": { "dc:relation": "http://zotero.org/groups/19074/items/AGFPQIGI" }, "dateAdded": "2010-05-30T08:15:43Z", "dateModified": "2010-05-30T08:15:53Z" } }, { "key": "QH3HDFNZ", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/QH3HDFNZ", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/QH3HDFNZ", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Strey and Mills", "parsedDate": "1976-01", "numChildren": 1 }, "data": { "key": "QH3HDFNZ", "version": 1, "itemType": "journalArticle", "title": "Anharmonic force field of acetylene", "creators": [ { "creatorType": "author", "firstName": "G.", "lastName": "Strey" }, { "creatorType": "author", "firstName": "I. M.", "lastName": "Mills" } ], "abstractNote": "The harmonic and anharmonic force field of acetylene has been determined in a least-squares calculation from recently determined data on the spectroscopic constants of various isotopic species (including the vibrational l-doubling constant). A general quadratic and cubic force field was used, but a constrained quartic force field containing only 8 of the 23 possible quartic constants. The results are discussed and compared with earlier work.", "publicationTitle": "Journal of Molecular Spectroscopy", "publisher": "", "place": "", "date": "January 1976", "volume": "59", "issue": "1", "section": "", "partNumber": "", "partTitle": "", "pages": "103-115", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1016/0022-2852(76)90046-1", "citationKey": "", "url": "http://www.sciencedirect.com/science/article/B6WK8-4CR9HF4-8J/2/0cda5b36155fcb57a401bcac437c882f", "accessDate": "2010-05-30T08:05:55Z", "PMID": "", "PMCID": "", "ISSN": "0022-2852", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "ScienceDirect", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": { "dc:relation": "http://zotero.org/groups/19074/items/AGFPQIGI" }, "dateAdded": "2010-05-30T08:05:55Z", "dateModified": "2010-05-30T08:06:06Z" } }, { "key": "PIP6W3KR", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/PIP6W3KR", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/PIP6W3KR", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/19074/items/QH3HDFNZ", "type": "application/json" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } } }, "data": { "key": "PIP6W3KR", "version": 1, "parentItem": "QH3HDFNZ", "itemType": "attachment", "linkMode": "imported_url", "title": "ScienceDirect Snapshot", "accessDate": "2010-05-30T08:06:02Z", "url": "http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6WK8-4CR9HF4-8J&_user=10&_coverDate=01%2F31%2F1976&_alid=1352780441&_rdoc=1&_fmt=high&_orig=search&_cdi=6900&_sort=r&_docanchor=&view=c&_ct=1&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=f2de355f935587f87681bb7e7c2317a2", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "science.html", "md5": null, "mtime": null, "tags": [], "relations": {}, "dateAdded": "2010-05-30T08:06:02Z", "dateModified": "2010-05-30T08:06:02Z" } }, { "key": "AZ3QKWJ7", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/AZ3QKWJ7", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/AZ3QKWJ7", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Wohar and Jagodzinski", "parsedDate": "1991-07", "numChildren": 1 }, "data": { "key": "AZ3QKWJ7", "version": 1, "itemType": "journalArticle", "title": "Infrared spectra of H2CO, H213CO, D2CO, and D213CO and anomalous values in vibrational force fields", "creators": [ { "creatorType": "author", "firstName": "Margaret M.", "lastName": "Wohar" }, { "creatorType": "author", "firstName": "Paul W.", "lastName": "Jagodzinski" } ], "abstractNote": "The infrared spectra of gaseous formaldehyde-13C and -13C, D2 were collected and the harmonic frequencies were determined using Dennison's Rule. Coupled with data from formaldehyde and formaldehyde-D2, general harmonic force fields were determined based on H2CO and H213CO, D2CO and D213CO, and all four isotopic species for both observed and harmonized frequencies. It was found that anomalous values of the C---H (D) stretch-bend interaction force constants are obtained when data from all four isotopic species are fit.", "publicationTitle": "Journal of Molecular Spectroscopy", "publisher": "", "place": "", "date": "July 1991", "volume": "148", "issue": "1", "section": "", "partNumber": "", "partTitle": "", "pages": "13-19", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1016/0022-2852(91)90030-E", "citationKey": "", "url": "http://www.sciencedirect.com/science/article/B6WK8-499352K-MK/2/b9294b3a71e8be993c50e29179a8183e", "accessDate": "2010-05-30T08:04:49Z", "PMID": "", "PMCID": "", "ISSN": "0022-2852", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "ScienceDirect", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": { "dc:relation": "http://zotero.org/groups/19074/items/AGFPQIGI" }, "dateAdded": "2010-05-30T08:04:49Z", "dateModified": "2010-05-30T08:04:59Z" } }, { "key": "FJDUX27V", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/FJDUX27V", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/FJDUX27V", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/19074/items/AZ3QKWJ7", "type": "application/json" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } } }, "data": { "key": "FJDUX27V", "version": 1, "parentItem": "AZ3QKWJ7", "itemType": "attachment", "linkMode": "imported_url", "title": "ScienceDirect Snapshot", "accessDate": "2010-05-30T08:04:54Z", "url": "http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6WK8-499352K-MK&_user=10&_coverDate=07%2F31%2F1991&_alid=1352777002&_rdoc=1&_fmt=high&_orig=search&_cdi=6900&_sort=r&_docanchor=&view=c&_ct=1&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=98da1a1abfa1ff46259708ec3dc2c379", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "science.html", "md5": null, "mtime": null, "tags": [], "relations": {}, "dateAdded": "2010-05-30T08:04:54Z", "dateModified": "2010-05-30T08:04:54Z" } }, { "key": "TP9P7TG2", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/TP9P7TG2", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/TP9P7TG2", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/19074/items/AZPPGXFH", "type": "application/json" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } } }, "data": { "key": "TP9P7TG2", "version": 1, "parentItem": "AZPPGXFH", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text Snapshot", "accessDate": "2010-05-30T07:49:07Z", "url": "http://pubs.acs.org/doi/full/10.1021/jp013297b", "note": "", "contentType": "", "charset": "", "filename": "Galabov et al. - 2002 - High Level ab Initio Quantum Mechanical Prediction", "md5": null, "mtime": null, "tags": [], "relations": {}, "dateAdded": "2010-05-30T07:49:07Z", "dateModified": "2010-05-30T07:49:13Z" } }, { "key": "AZPPGXFH", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/AZPPGXFH", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/AZPPGXFH", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Galabov et al.", "parsedDate": "2002-02-01", "numChildren": 1 }, "data": { "key": "AZPPGXFH", "version": 1, "itemType": "journalArticle", "title": "High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities", "creators": [ { "creatorType": "author", "firstName": "Boris", "lastName": "Galabov" }, { "creatorType": "author", "firstName": "Yukio", "lastName": "Yamaguchi" }, { "creatorType": "author", "firstName": "Richard B.", "lastName": "Remington" }, { "creatorType": "author", "firstName": "Henry F.", "lastName": "Schaefer" } ], "abstractNote": "Vibrational intensities associated with the infrared spectra of H2O, C2H2, HCN, H2CO, CH4, and SiH4 were theoretically predicted by applying ab initio quantum mechanical methods at seven different levels of theory. The self-consistent field, second-order MollerPlesset perturbation method, configuration interaction with single and double excitations, double excitations coupled-cluster, quadratic configuration interaction including single and double excitations (QCISD), coupled-cluster with single and double excitations (CCSD), and CCSD with perturbative triple excitations [CCSD(T)] levels of theory were applied. The atomic orbital basis sets employed included frozen-core double-zeta (DZ), triple-zeta (TZ), DZ plus single polarization (DZP), TZ plus double polarization (TZ2P), TZ plus triple polarization (TZ3P), TZ2P augmented with one set of higher angular momentum functions [TZ2P(f,d)], TZ2P(f,d) with one set of diffuse functions [TZ2P(f,d)+diff], TZ3P augmented with two sets of higher angular momentum functions [TZ3P(2f,2d)], [TZ3P(2f,2d)] with two sets of diffuse functions [TZ3P(2f,2d)+2diff], split valence plus polarization [6-311G(d,p) and 6-311G(3d,3p)], split valence with added polarization and diffuse functions [6-311++G(d,p) and 6-311++G(3d,3p)], Dunning's correlation consistent polarized valence [cc-pVXZ (X = 25)] basis sets, as well as augmented correlation consistent polarized valence [aug-cc-pVXZ (X = 25)] basis sets. The theoretical infrared intensities predicted at the different levels of theory for the studied molecules were compared with available experimental data. To complete the analysis, the predicted equilibrium geometries, dipole moments and harmonic vibrational frequencies were also compared with experiment. Several highly correlated types of wave functions employing extended basis sets produce intensity values in very good agreement with experiment. The best overall agreement between theory and experiment for all properties studied was obtained from highly correlated wave functions [QCISD, CCSD, CCSD(T)] combined with Dunning's correlation consistent aug-cc-pVXZ (X = 35) basis sets.", "publicationTitle": "The Journal of Physical Chemistry A", "publisher": "", "place": "", "date": "February 01, 2002", "volume": "106", "issue": "5", "section": "", "partNumber": "", "partTitle": "", "pages": "819-832", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1021/jp013297b", "citationKey": "", "url": "http://dx.doi.org/10.1021/jp013297b", "accessDate": "2010-05-30T07:49:06Z", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": { "dc:relation": "http://zotero.org/groups/19074/items/AGFPQIGI" }, "dateAdded": "2010-05-30T07:49:06Z", "dateModified": "2010-05-30T07:49:12Z" } }, { "key": "K7NBCQXX", "version": 1, "library": { "type": "group", "id": 19074, "name": "research.kimiawan", "links": { "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/19074/items/K7NBCQXX", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/research.kimiawan/items/K7NBCQXX", "type": "text/html" } }, "meta": { "createdByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Adamo and Barone", "parsedDate": "1998", "numChildren": 0 }, "data": { "key": "K7NBCQXX", "version": 1, "itemType": "journalArticle", "title": "Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models", "creators": [ { "creatorType": "author", "firstName": "Carlo", "lastName": "Adamo" }, { "creatorType": "author", "firstName": "Vincenzo", "lastName": "Barone" } ], "abstractNote": "", "publicationTitle": "The Journal of Chemical Physics", "publisher": "", "place": "", "date": "1998", "volume": "108", "issue": "2", "section": "", "partNumber": "", "partTitle": "", "pages": "664", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "J. Chem. 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