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Abstract:

In this paper a method for calculation of NMR spin-spin coupling constants is implemented at the random phase approximation (RPA) using the semiempirical AM1 approach with localized molecular orbitals. It is found that for tin-containing molecules the AM1 ground state wave function is near a Hartree-Fock instability of the non-singlet type. A method to circumvent this condition is presented and the resulting approach is applied to study a few structural and substituent effects on geminal 2J(119Sn119Sn) couplings known from the literature. Results thus obtained show several trends which are in fair agreement with those known experimentally.

Registro:

Documento: Artículo
Título:RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
Autor:Aucar, G.A.; Botek, E.; Gómez, S.; Sproviero, E.; Contreras, R.H.
Filiación:Departamento de Física, Fac. de Cie. Exact. y Nat. y A., UNNE, 9 de julio 1449, 3400, Corrientes, Argentina
Departamento de Física, Fac. de Cie. Exactas y Naturales, Ciudad Universitaria, Pabellón 1, 1428, Buenos Aires, Argentina
Palabras clave:Geometrical dependence; Molecular orbital calculations; NMR; RPA AM1 calculations; Spin-spin couplings; Tin
Año:1996
Volumen:524
Número:1-2
Página de inicio:1
Página de fin:7
DOI: http://dx.doi.org/10.1016/S0022-328X(96)06411-X
Título revista:Journal of Organometallic Chemistry
Título revista abreviado:J. Organomet. Chem.
ISSN:0022328X
CODEN:JORCA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_0022328X_v524_n1-2_p1_Aucar

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Citas:

---------- APA ----------
Aucar, G.A., Botek, E., Gómez, S., Sproviero, E. & Contreras, R.H. (1996) . RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings. Journal of Organometallic Chemistry, 524(1-2), 1-7.
http://dx.doi.org/10.1016/S0022-328X(96)06411-X
---------- CHICAGO ----------
Aucar, G.A., Botek, E., Gómez, S., Sproviero, E., Contreras, R.H. "RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings" . Journal of Organometallic Chemistry 524, no. 1-2 (1996) : 1-7.
http://dx.doi.org/10.1016/S0022-328X(96)06411-X
---------- MLA ----------
Aucar, G.A., Botek, E., Gómez, S., Sproviero, E., Contreras, R.H. "RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings" . Journal of Organometallic Chemistry, vol. 524, no. 1-2, 1996, pp. 1-7.
http://dx.doi.org/10.1016/S0022-328X(96)06411-X
---------- VANCOUVER ----------
Aucar, G.A., Botek, E., Gómez, S., Sproviero, E., Contreras, R.H. RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings. J. Organomet. Chem. 1996;524(1-2):1-7.
http://dx.doi.org/10.1016/S0022-328X(96)06411-X