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Abstract:

Partially restricted molecular orbital calculations are carried out within the SCPT-INDO method in order to separate σ and π-transmitted components of the Fermi contact, spin-dipolar, and orbital terms of CC coupling constants in several unsaturated hydrocarbons. Very well-defined trends are found for both components of all three interactions. In particular, those found for the π component of the Fermi contact interaction, are in good agreement with those determined empirically, at least in a qualitative sense. The possibility that the SCPT-INDO method can cope better with π-transmitted rather than σ-transmitted components is discussed. Substituent effects for one-bond CC couplings in monosubstituted benzenes are discussed. © 1982.

Registro:

Documento: Artículo
Título:The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants
Autor:Engelmann, A.R.; Scuseria, G.E.; Contreras, R.H.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina
Año:1982
Volumen:50
Número:1
Página de inicio:21
Página de fin:29
DOI: http://dx.doi.org/10.1016/0022-2364(82)90028-2
Título revista:Journal of Magnetic Resonance (1969)
ISSN:00222364
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222364_v50_n1_p21_Engelmann

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Citas:

---------- APA ----------
Engelmann, A.R., Scuseria, G.E. & Contreras, R.H. (1982) . The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants. Journal of Magnetic Resonance (1969), 50(1), 21-29.
http://dx.doi.org/10.1016/0022-2364(82)90028-2
---------- CHICAGO ----------
Engelmann, A.R., Scuseria, G.E., Contreras, R.H. "The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants" . Journal of Magnetic Resonance (1969) 50, no. 1 (1982) : 21-29.
http://dx.doi.org/10.1016/0022-2364(82)90028-2
---------- MLA ----------
Engelmann, A.R., Scuseria, G.E., Contreras, R.H. "The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants" . Journal of Magnetic Resonance (1969), vol. 50, no. 1, 1982, pp. 21-29.
http://dx.doi.org/10.1016/0022-2364(82)90028-2
---------- VANCOUVER ----------
Engelmann, A.R., Scuseria, G.E., Contreras, R.H. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants. 1982;50(1):21-29.
http://dx.doi.org/10.1016/0022-2364(82)90028-2