Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl)

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In this work, the CLOPPA approach is extended to allow the bond-contribution analysis of the anisotropic part, ΔJ, 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 γ lone pairs in det...

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Detalles Bibliográficos
Autores principales: González, J.A., Aucar, G.A., Ruiz de Azúa, M.C., Contreras, R.H.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v61_n5_p823_Gonzalez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:In this work, the CLOPPA approach is extended to allow the bond-contribution analysis of the anisotropic part, ΔJ, 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 γ lone pairs in determining the Fermi contact-spin dipolar cross contribution to Δ1J(XY) in compounds of type Me3X-Y (X = C, Si, Sn, Pb; Y = F, Cl). That contribution is found to be the main one, except for X = Pb, in this series of compounds. Calculations are carried out using semiempirical AM1 ground-state wave functions. © 1997 John Wiley & Sons, Inc.

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