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Dissertation

\n

\n
", "tags": [], "relations": {}, "dateAdded": "2024-10-14T02:47:39Z", "dateModified": "2024-10-14T02:47:44Z" } }, { "key": "V74ALM8N", "version": 22, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/V74ALM8N", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/V74ALM8N", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/15791/items/MNZTEJDN", "type": "application/json" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. Martoprawiro", "name": "Muhamad A. Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad_a._martoprawiro", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "V74ALM8N", "version": 22, "parentItem": "MNZTEJDN", "itemType": "note", "note": "

Proposal

\n
", "tags": [], "relations": {}, "dateAdded": "2024-10-14T02:47:19Z", "dateModified": "2024-10-14T02:47:22Z" } }, { "key": "PZD23PS3", "version": 24, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/PZD23PS3", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/PZD23PS3", "type": "text/html" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. Martoprawiro", "name": "Muhamad A. Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad_a._martoprawiro", "type": "text/html" } } }, "lastModifiedByUser": { "id": 215522, "username": "muhamad", "name": "Muhamad Abdulkadir Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad", "type": "text/html" } } }, "creatorSummary": "Martoprawiro et al.", "parsedDate": "1999-05-01", "numChildren": 0 }, "data": { "key": "PZD23PS3", "version": 24, "itemType": "journalArticle", "title": "Ab Initio Quantum Chemical and Kinetic Modeling Study of the Pyrolysis Kinetics of Pyrrole", "creators": [ { "creatorType": "author", "firstName": "Muhamad", "lastName": "Martoprawiro" }, { "creatorType": "author", "firstName": "George B.", "lastName": "Bacskay" }, { "creatorType": "author", "firstName": "John C.", "lastName": "Mackie" } ], "abstractNote": "The kinetics of pyrolysis of pyrrole have been investigated theoretically by ab initio quantum chemical techniques and by detailed chemical kinetic modeling of previously reported experimental results. [Mackie, J. C.; Colket, M. B.; Nelson, P. F.; Esler, M. Int. J. Chem. Kinet. 1991, 23, 733.] The overall kinetics can be successfully modeled by a 117 step kinetic model that gives good agreement with temperature profiles of major products and also provides an acceptable fit for minor products. The thermochemistry and rate parameters of a number of key reactions have been obtained by ab initio calculations carried out at CASSCF, CASPT2, and G2(MP2) levels of theory. Several reaction pathways were investigated. The major product, HCN, arises principally from a hydrogen migration in pyrrole to form a cyclic carbene with the NH bond intact. Ring scission of this carbene leads to an allenic imine precursor of HCN and propyne. This is the decomposition pathway of lowest energy. Pyrolysis is preceded by the facile tautomerization of pyrrole to 2H-pyrrolenine. The latter can undergo CN fission to form an open chain biradical species, which is the precursor of the butenenitrile isomeric products, cis- and trans-crotononitrile and allyl cyanide. The biradical can also undergo facile H-fission to form cyanoallyl radical, which is an important precursor of acetylene, acetonitrile, and acrylonitrile. H2 also arises principally from H-fission of the biradical.", "publicationTitle": "The Journal of Physical Chemistry A", "publisher": "American Chemical Society", "place": "", "date": "1999-05-01", "volume": "103", "issue": "20", "section": "", "partNumber": "", "partTitle": "", "pages": "3923-3934", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "J. Phys. Chem. A", "DOI": "10.1021/jp984358h", "citationKey": "", "url": "https://doi.org/10.1021/jp984358h", "accessDate": "2024-10-14T02:44:16Z", "PMID": "", "PMCID": "", "ISSN": "1089-5639", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [ "UBAC7HFA" ], "relations": {}, "dateAdded": "2024-10-14T02:44:16Z", "dateModified": "2024-10-14T02:44:16Z" } }, { "key": "VI92RUCV", "version": 18, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/VI92RUCV", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/VI92RUCV", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/15791/items/P4BTEWIA", "type": "application/json" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. Martoprawiro", "name": "Muhamad A. Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad_a._martoprawiro", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "VI92RUCV", "version": 18, "parentItem": "P4BTEWIA", "itemType": "note", "note": "

Education

\n
", "tags": [], "relations": {}, "dateAdded": "2024-10-14T02:36:25Z", "dateModified": "2024-10-14T02:36:28Z" } }, { "key": "YKI5ELK5", "version": 17, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/YKI5ELK5", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/YKI5ELK5", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/15791/items/MNZTEJDN", "type": "application/json" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. Martoprawiro", "name": "Muhamad A. Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad_a._martoprawiro", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "YKI5ELK5", "version": 17, "parentItem": "MNZTEJDN", "itemType": "note", "note": "

Electrochemistry

\n
", "tags": [], "relations": {}, "dateAdded": "2024-10-14T02:36:07Z", "dateModified": "2024-10-14T02:36:12Z" } }, { "key": "ELSKZ64D", "version": 15, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/ELSKZ64D", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/ELSKZ64D", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/15791/items/P4BTEWIA", "type": "application/json" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. Martoprawiro", "name": "Muhamad A. Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad_a._martoprawiro", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "ELSKZ64D", "version": 15, "parentItem": "P4BTEWIA", "itemType": "note", "note": "

Discussion section

\n

Tampaknya bisa menjadi pembanding dari hasil eksperimen yang saya lakukan

\n
", "tags": [], "relations": {}, "dateAdded": "2024-10-14T02:32:59Z", "dateModified": "2024-10-14T02:33:30Z" } }, { "key": "S58M3QBM", "version": 15, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/S58M3QBM", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/S58M3QBM", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/15791/items/MNZTEJDN", "type": "application/json" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. Martoprawiro", "name": "Muhamad A. Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad_a._martoprawiro", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "S58M3QBM", "version": 15, "parentItem": "MNZTEJDN", "itemType": "note", "note": "

Introduction

\n
", "tags": [], "relations": {}, "dateAdded": "2024-10-14T02:32:29Z", "dateModified": "2024-10-14T02:32:35Z" } }, { "key": "3PYBLEEH", "version": 13, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/3PYBLEEH", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/3PYBLEEH", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/15791/items/MNZTEJDN", "type": "application/json" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. Martoprawiro", "name": "Muhamad A. 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Martoprawiro", "name": "Muhamad A. Martoprawiro", "links": { "alternate": { "href": "https://www.zotero.org/muhamad_a._martoprawiro", "type": "text/html" } } }, "creatorSummary": "Yusuf et al.", "parsedDate": "2024-02-01", "numChildren": 5 }, "data": { "key": "MNZTEJDN", "version": 21, "itemType": "journalArticle", "title": "Ring-opening polymerization of ε-caprolactone by Zr(IV) tris(β-diketonates): Electronic character of complexes in initiation and propagation steps", "creators": [ { "creatorType": "author", "firstName": "Muhammad", "lastName": "Yusuf" }, { "creatorType": "author", "firstName": "Nova", "lastName": "Pratiwi Indriyani" }, { "creatorType": "author", "name": "Arifin" }, { "creatorType": "author", "firstName": "Aditya", "lastName": "Wibawa Sakti" }, { "creatorType": "author", "firstName": "Hiromi", "lastName": "Nakai" }, { "creatorType": "author", "firstName": "I", "lastName": "Made Arcana" }, { "creatorType": "author", "firstName": "Muhamad", "lastName": "Abdulkadir Martoprawiro" }, { "creatorType": "author", "firstName": "Yessi", "lastName": "Permana" } ], "abstractNote": "A series of zirconium β-diketonates, i.e., tris(acetylacetonato)zirconium(IV) chloride (1), tris(benzoylacetonato)zirconium(IV) chloride (2), tris(dibenzoylmethanato)zirconium(IV) chloride (3), and tris(benzoyltrifluoroacetonato)zirconium(IV) chloride (4) work as efficient catalysts in the ring-opening polymerization (ROP) of ε-caprolactone (ε-CL) to generate poly(ε-CL) with repeating unit up to 68. The activity of the complexes was in the order of 2 > 4 > 1 > 3, with more Lewis acidic complexes 2 and 4 gave higher catalytic activity. DFT calculations showed that a trifluoromethyl moiety in the ligand decreases the oxygen nucleophilicity at intermediate complexes, and thus inhibiting the propagation process. Three possible states of the complex before ε-CL coordination in the ROP were proposed as follows: (i) dissociation of one ligand; (ii) dissociation of one coordinated-oxygen of the ligand from zirconium and (iii) direct insertion of sp2-oxygen of ε-CL into Zr (no change of the complex geometry). The thermodynamic analysis via the Gibbs energy calculations at DFT level revealed that a direct insertion of sp2-oxygen of ε-CL into zirconium is the most plausible pathway for the ROP.", "publicationTitle": "Inorganica Chimica Acta", "publisher": "", "place": "", "date": "2024-02-01", "volume": "561", "issue": "", "section": "", "partNumber": "", "partTitle": "", "pages": "121872", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Inorganica Chimica Acta", "DOI": "10.1016/j.ica.2023.121872", "citationKey": "", "url": "https://www.sciencedirect.com/science/article/pii/S0020169323004978", "accessDate": "2024-10-14T02:02:12Z", "PMID": "", "PMCID": "", "ISSN": "0020-1693", "archive": "", "archiveLocation": "", "shortTitle": "Ring-opening polymerization of ε-caprolactone by Zr(IV) tris(β-diketonates)", "language": "", "libraryCatalog": "ScienceDirect", "callNumber": "", "rights": "", "extra": "", "tags": [ { "tag": "DFT", "type": 1 }, { "tag": "ESP charges", "type": 1 }, { "tag": "Ring-opening polymerization", "type": 1 }, { "tag": "Zirconium β-diketonates", "type": 1 }, { "tag": "ε-Caprolactone", "type": 1 } ], "collections": [ "JGVP69H3", "QF2GIVU4" ], "relations": {}, "dateAdded": "2024-10-14T02:02:12Z", "dateModified": "2024-10-14T02:02:12Z" } }, { "key": "XWSCJCQJ", "version": 11, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/XWSCJCQJ", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/XWSCJCQJ", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/15791/items/7KWZTFBF", "type": "application/json" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. 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Aneka tujuan nyaris mustahil dicapai jika tidak tersedia cukup orang untuk mengerjakannya.", "websiteTitle": "kompas.id", "websiteType": "", "date": "2023-11-22T04:43:56.000Z", "publisher": "", "place": "", "DOI": "", "citationKey": "", "url": "https://www.kompas.id/baca/internasional/2023/11/22/perdebatan-etika-vs-bisnis-melatari-pemecatan-altman-dari-openai", "accessDate": "2023-11-25T11:51:05Z", "shortTitle": "", "language": "id", "rights": "", "extra": "", "tags": [], "collections": [ "LIA6NK2L" ], "relations": {}, "dateAdded": "2023-11-25T11:51:05Z", "dateModified": "2023-11-25T11:51:05Z" } }, { "key": "LLIJ5WF4", "version": 11, "library": { "type": "group", "id": 15791, "name": "compscience", "links": { "alternate": { "href": "https://www.zotero.org/groups/compscience", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/15791/items/LLIJ5WF4", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/compscience/items/LLIJ5WF4", "type": "text/html" } }, "meta": { "createdByUser": { "id": 168049, "username": "Muhamad A. 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