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Abstract:

Vicinal J(SnCCSn) and J(SnCCC) spin-spin coupling constants are calculated within the RPA MNDO method for different dihedral angles, θ, determined by the intervening bonds, in model compounds. For both types of couplings, calculated values closely follow Karplus-like dependences. Results are discussed in terms of experimental values, and the effects of substituents attached to the coupled atoms are briefly analyzed for the θ = 0 ° and θ = 180 ° conformations. These last values were also calculated using the RPA AM1 method. Results indicate that the RPA MNDO and RPA AM1 approaches show interesting potential for studying the structural dependences of 3J(SnSn) and 3J(SnC) couplings in tin-containing compounds. © 1995 Elsevier Science B.V. All rights reserved.

Registro:

Documento: Artículo
Título:RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants
Autor:Peruchenaa, N.M.; Sosa, L.; Aucar, G.A.; Contreras, R.H.
Filiación:Facultad de Ciencias Exactas y Natur ale s y Agrimensura, Universidad National de Nordeste, Corrientes, Argentina
Departamento de Fisica, Facultud de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina
Año:1995
Volumen:330
Número:1-3
Página de inicio:211
Página de fin:216
DOI: http://dx.doi.org/10.1016/0166-1280(94)03841-8
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v330_n1-3_p211_Peruchenaa

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Citas:

---------- APA ----------
Peruchenaa, N.M., Sosa, L., Aucar, G.A. & Contreras, R.H. (1995) . RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants. Journal of Molecular Structure: THEOCHEM, 330(1-3), 211-216.
http://dx.doi.org/10.1016/0166-1280(94)03841-8
---------- CHICAGO ----------
Peruchenaa, N.M., Sosa, L., Aucar, G.A., Contreras, R.H. "RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants" . Journal of Molecular Structure: THEOCHEM 330, no. 1-3 (1995) : 211-216.
http://dx.doi.org/10.1016/0166-1280(94)03841-8
---------- MLA ----------
Peruchenaa, N.M., Sosa, L., Aucar, G.A., Contreras, R.H. "RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants" . Journal of Molecular Structure: THEOCHEM, vol. 330, no. 1-3, 1995, pp. 211-216.
http://dx.doi.org/10.1016/0166-1280(94)03841-8
---------- VANCOUVER ----------
Peruchenaa, N.M., Sosa, L., Aucar, G.A., Contreras, R.H. RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants. J. Mol. Struct. THEOCHEM. 1995;330(1-3):211-216.
http://dx.doi.org/10.1016/0166-1280(94)03841-8