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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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
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00207608_v61_n5_p823_Gonzalez
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spelling todo:paper_00207608_v61_n5_p823_Gonzalez2023-10-03T14:19:13Z Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl) González, J.A. Aucar, G.A. Ruiz de Azúa, M.C. Contreras, R.H. 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. Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz de Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v61_n5_p823_Gonzalez
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author González, J.A.
Aucar, G.A.
Ruiz de Azúa, M.C.
Contreras, R.H.
spellingShingle González, J.A.
Aucar, G.A.
Ruiz de Azúa, M.C.
Contreras, R.H.
Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl)
author_facet González, J.A.
Aucar, G.A.
Ruiz de Azúa, M.C.
Contreras, R.H.
author_sort González, J.A.
title Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl)
title_short Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl)
title_full Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl)
title_fullStr Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl)
title_full_unstemmed Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl)
title_sort cloppa rpa-am1 analysis of the anisotropy of nmr1j(xy) coupling tensors in me3xy compounds (x = 13c, 29si, 119sn, 207pb; y = 19f, 35cl)
url http://hdl.handle.net/20.500.12110/paper_00207608_v61_n5_p823_Gonzalez
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AT ruizdeazuamc clopparpaam1analysisoftheanisotropyofnmr1jxycouplingtensorsinme3xycompoundsx13c29si119sn207pby19f35cl
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