An investigation of the relative stabilities of the isomers of CF2N2: Comparison of ab initio and MNDO calculations

Ab initio SCF calculations at the HF/3‐21G level and semi‐empirical MNDO calculations have been used to locate the stationary points on the CF2N2 energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 kJ higher in energy at...

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Veröffentlicht in:	Journal of computational chemistry 1987-12, Vol.8 (8), p.1170-1178
Hauptverfasser:	Glidewell, Christopher, Higgins, Derek, Thomson, Colin
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
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creator	Glidewell, Christopher Higgins, Derek Thomson, Colin
description	Ab initio SCF calculations at the HF/3‐21G level and semi‐empirical MNDO calculations have been used to locate the stationary points on the CF2N2 energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 kJ higher in energy at the SCF level. There are significant differences between the ab initio and MNDO results for the ordering of some of the isomers. Frequency calculations give results in good agreement with the limited experimental data on these molecules.
doi_str_mv	10.1002/jcc.540080814
format	Article
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Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 kJ higher in energy at the SCF level. There are significant differences between the ab initio and MNDO results for the ordering of some of the isomers. Frequency calculations give results in good agreement with the limited experimental data on these molecules.</description><identifier>ISSN: 0192-8651</identifier><identifier>EISSN: 1096-987X</identifier><identifier>DOI: 10.1002/jcc.540080814</identifier><identifier>CODEN: JCCHDD</identifier><language>eng</language><publisher>New York: John Wiley & Sons, Inc</publisher><subject>Atomic and molecular physics ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; Physics</subject><ispartof>Journal of computational chemistry, 1987-12, Vol.8 (8), p.1170-1178</ispartof><rights>Copyright © 1987 John Wiley & Sons, Inc.</rights><rights>1988 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjcc.540080814$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjcc.540080814$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=7739361$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Glidewell, Christopher</creatorcontrib><creatorcontrib>Higgins, Derek</creatorcontrib><creatorcontrib>Thomson, Colin</creatorcontrib><title>An investigation of the relative stabilities of the isomers of CF2N2: Comparison of ab initio and MNDO calculations</title><title>Journal of computational chemistry</title><addtitle>J. Comput. Chem</addtitle><description>Ab initio SCF calculations at the HF/3‐21G level and semi‐empirical MNDO calculations have been used to locate the stationary points on the CF2N2 energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 kJ higher in energy at the SCF level. There are significant differences between the ab initio and MNDO results for the ordering of some of the isomers. Frequency calculations give results in good agreement with the limited experimental data on these molecules.</description><subject>Atomic and molecular physics</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><issn>0192-8651</issn><issn>1096-987X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1987</creationdate><recordtype>article</recordtype><recordid>eNo9kMFPwjAUxhujiYgevffgddh27dp6wymoQbhg8NZ0pdXi2Mg6Uf57K-hOL9973-99yQfAJUYDjBC5XhkzYBQhgQSmR6CHkcwSKfjrMeghLEkiMoZPwVkIK4RQyjLaA2FYQV9tbWj9m259XcHawfbdwsaWUW8tDK0ufOlbb8P_zYd6bZu9zEdkSm5gXq83uon7Pa-L-DMSNdTVEj5P72bQ6NJ8lvuEcA5OnC6DvfibffAyup_nD8lkNn7Mh5PEY8FoUiwxxdowwh0RxBWcS4JNYSViglNpjChEkS0JcZSxQi6pMdqRVGgRjS7jaR9cHf5udIj5rtGV8UFtGr_WzU5xnso0w9HGD7YvX9pdd8ZI_baqYquqa1U95XknIpkcSB9a-92RuvlQMZ4ztZiOleSZXMxvxypLfwDsR3yE</recordid><startdate>198712</startdate><enddate>198712</enddate><creator>Glidewell, Christopher</creator><creator>Higgins, Derek</creator><creator>Thomson, Colin</creator><general>John Wiley & Sons, Inc</general><general>Wiley</general><scope>BSCLL</scope><scope>IQODW</scope></search><sort><creationdate>198712</creationdate><title>An investigation of the relative stabilities of the isomers of CF2N2: Comparison of ab initio and MNDO calculations</title><author>Glidewell, Christopher ; Higgins, Derek ; Thomson, Colin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i1854-bd141ac527f282fb77921cbe9058749cc8b8b6d22f455b9d4ccaf238a8792f673</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1987</creationdate><topic>Atomic and molecular physics</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Glidewell, Christopher</creatorcontrib><creatorcontrib>Higgins, Derek</creatorcontrib><creatorcontrib>Thomson, Colin</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><jtitle>Journal of computational chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Glidewell, Christopher</au><au>Higgins, Derek</au><au>Thomson, Colin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>An investigation of the relative stabilities of the isomers of CF2N2: Comparison of ab initio and MNDO calculations</atitle><jtitle>Journal of computational chemistry</jtitle><addtitle>J. Comput. Chem</addtitle><date>1987-12</date><risdate>1987</risdate><volume>8</volume><issue>8</issue><spage>1170</spage><epage>1178</epage><pages>1170-1178</pages><issn>0192-8651</issn><eissn>1096-987X</eissn><coden>JCCHDD</coden><abstract>Ab initio SCF calculations at the HF/3‐21G level and semi‐empirical MNDO calculations have been used to locate the stationary points on the CF2N2 energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 kJ higher in energy at the SCF level. There are significant differences between the ab initio and MNDO results for the ordering of some of the isomers. Frequency calculations give results in good agreement with the limited experimental data on these molecules.</abstract><cop>New York</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/jcc.540080814</doi><tpages>9</tpages></addata></record>
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subjects	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
title	An investigation of the relative stabilities of the isomers of CF2N2: Comparison of ab initio and MNDO calculations
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