An MNDO study of the CnNH carbenes
Identifieur interne : 001410 ( Istex/Corpus ); précédent : 001409; suivant : 001411An MNDO study of the CnNH carbenes
Auteurs : Mozart N. Ramos ; B. B. Neto ; Celso P. De MeloSource :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 1984.
Abstract
The MNDO method has been used to calculate the geometries, dipole moments and force constants of the CnNH carbenes. All the carbenes studied have been subjected to a complete geometry optimization for both singlet and triplet electronic states. The results indicate that these carbenes are nonlinear and singlet, and much less polar than they were reported to be. An ab initio calculation using a STO-3G basis for C3NH confirms this result. The stretching and interaction bond—bond force constants have been determined, in order to best understand the nature of the chemical bonding in these molecules.
Url:
DOI: 10.1016/0166-1280(85)80049-X
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All the carbenes studied have been subjected to a complete geometry optimization for both singlet and triplet electronic states. The results indicate that these carbenes are nonlinear and singlet, and much less polar than they were reported to be. An ab initio calculation using a STO-3G basis for C3NH confirms this result. The stretching and interaction bond—bond force constants have been determined, in order to best understand the nature of the chemical bonding in these molecules.</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, Cidade Universitária, 50000, Recife, PE Brasil</json:string></affiliations></json:item><json:item><name>B.B. Neto</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária, 50000, Recife, PE Brasil</json:string></affiliations></json:item><json:item><name>Celso P. De Melo</name><affiliations><json:string>Departamento de Física, Universidade Federal de Pernambuco, Cidade Universitária, 50000 Recife, PE Brasil</json:string></affiliations></json:item></author><language><json:string>eng</json:string></language><abstract>The MNDO method has been used to calculate the geometries, dipole moments and force constants of the CnNH carbenes. All the carbenes studied have been subjected to a complete geometry optimization for both singlet and triplet electronic states. The results indicate that these carbenes are nonlinear and singlet, and much less polar than they were reported to be. An ab initio calculation using a STO-3G basis for C3NH confirms this result. 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All the carbenes studied have been subjected to a complete geometry optimization for both singlet and triplet electronic states. The results indicate that these carbenes are nonlinear and singlet, and much less polar than they were reported to be. An ab initio calculation using a STO-3G basis for C3NH confirms this result. 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All the carbenes studied have been subjected to a complete geometry optimization for both singlet and triplet electronic states. The results indicate that these carbenes are nonlinear and singlet, and much less polar than they were reported to be. An ab initio calculation using a STO-3G basis for C<ce:inf>3</ce:inf>NH confirms this result. 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