Cloppa RPA]AM1 Analysis of the Anisotropy of NMR 1J(XY) Coupling Tensors in Me XY Compounds 3 ( 13 29 119 207 X = C, Si, Sn, Pb; Y =19F, 35Cl)

JOSÉ A. GONZALEZ; GUSTAVO A. AUCAR; MARTÍN RUIZ DE AZÚA; RUBÉN H. CONTRERAS

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JOHN WILEY & SONS INC

Lugar: New York; Año: 1997 vol. 61 p. 823 - 833

0020-7608

In this work, the CLOPPA approach is extended to allow the bond-contribution analysis of the anisotropic part, D J, of the indirect nuclear spin]spin coupling tensor, J. As an example this method is applied to study the role played by the X]Y bond, its antibonding orbital, and the Y lone pairs in determining the Fermi contact]spin dipolar cross contribution to D1JXY. in compounds of type Me X}Y XsC, Si, Sn, Pb; YsF, Cl.. 3 That contribution is found to be the main one, except for XsPb, in this series of compounds. Calculations are carried out using semiempirical AM1 ground-state wave functions