The dipole moment derivatives of nitrosyl cyanide— theoretical calculations and analysis
Identifieur interne : 001906 ( Istex/Corpus ); précédent : 001905; suivant : 001907The dipole moment derivatives of nitrosyl cyanide— theoretical calculations and analysis
Auteurs : Mozart N. Ramos ; B. B. NetoSource :
- Journal of Molecular Structure [ 0022-2860 ] ; 1985.
Abstract
The results of an ab initio (9s5p/3s2p) molecular orbital calculation of the dipole moment derivatives and gas phase IR intensities of ONCN are reported for all the five in-plane IR active modes. The results are compared with the corresponding values previously obtained from an MNDO calculation. The directions of the dipole derivatives calculated by the two methods agree very well, whereas the intensities differ significantly. The MNDO results, which are in better agreement with the experimental spectrum, are analyzed for the charge—charge flux—overlap (CCFO) electronic contributions to the dipole derivatives. The resulting CCFO partition is used to study the electronic substituent effect on the CN stretching.
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DOI: 10.1016/0022-2860(86)80152-1
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The results are compared with the corresponding values previously obtained from an MNDO calculation. The directions of the dipole derivatives calculated by the two methods agree very well, whereas the intensities differ significantly. The MNDO results, which are in better agreement with the experimental spectrum, are analyzed for the charge—charge flux—overlap (CCFO) electronic contributions to the dipole derivatives. The resulting CCFO partition is used to study the electronic substituent effect on the CN stretching.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>Mozart N. Ramos</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50.000, Recife, PE Brazil</json:string></affiliations></json:item><json:item><name>B.B. 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The results are compared with the corresponding values previously obtained from an MNDO calculation. The directions of the dipole derivatives calculated by the two methods agree very well, whereas the intensities differ significantly. The MNDO results, which are in better agreement with the experimental spectrum, are analyzed for the charge—charge flux—overlap (CCFO) electronic contributions to the dipole derivatives. 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The results are compared with the corresponding values previously obtained from an MNDO calculation. The directions of the dipole derivatives calculated by the two methods agree very well, whereas the intensities differ significantly. The MNDO results, which are in better agreement with the experimental spectrum, are analyzed for the charge—charge flux—overlap (CCFO) electronic contributions to the dipole derivatives. 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The results are compared with the corresponding values previously obtained from an MNDO calculation. The directions of the dipole derivatives calculated by the two methods agree very well, whereas the intensities differ significantly. The MNDO results, which are in better agreement with the experimental spectrum, are analyzed for the charge—charge flux—overlap (CCFO) electronic contributions to the dipole derivatives. The resulting CCFO partition is used to study the electronic substituent effect on the CN stretching.</abstract><relatedItem type="host"><titleInfo><title>Journal of Molecular Structure</title></titleInfo><titleInfo type="abbreviated"><title>MOLSTR</title></titleInfo><originInfo><dateIssued encoding="w3cdtf">198601</dateIssued></originInfo><identifier type="ISSN">0022-2860</identifier><identifier type="PII">S0022-2860(00)X0327-4</identifier><part><date>198601</date><detail type="volume"><number>140</number><caption>vol.</caption></detail><detail type="issue"><number>1–2</number><caption>no.</caption></detail><extent unit="issue pages"><start>1</start><end>172</end></extent><extent unit="pages"><start>107</start><end>113</end></extent></part></relatedItem><identifier type="istex">D62A8489F2B957F7F5242D4EC34FC1D6A5C4BC7C</identifier><identifier type="DOI">10.1016/0022-2860(86)80152-1</identifier><identifier type="PII">0022-2860(86)80152-1</identifier><recordInfo><recordOrigin>ELSEVIER</recordOrigin></recordInfo></mods></metadata><enrichments><istex:catWosTEI uri="https://api.istex.fr/document/D62A8489F2B957F7F5242D4EC34FC1D6A5C4BC7C/enrichments/catWos"><teiHeader><profileDesc><textClass><classCode scheme="WOS">CHEMISTRY, PHYSICAL</classCode></textClass></profileDesc></teiHeader></istex:catWosTEI></enrichments></istex></record>Pour manipuler ce document sous Unix (Dilib)
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