Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl)
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...
Autores principales: | , , , |
---|---|
Formato: | JOUR |
Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00207608_v61_n5_p823_Gonzalez |
Aporte de: |
id |
todo:paper_00207608_v61_n5_p823_Gonzalez |
---|---|
record_format |
dspace |
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 |
work_keys_str_mv |
AT gonzalezja clopparpaam1analysisoftheanisotropyofnmr1jxycouplingtensorsinme3xycompoundsx13c29si119sn207pby19f35cl AT aucarga clopparpaam1analysisoftheanisotropyofnmr1jxycouplingtensorsinme3xycompoundsx13c29si119sn207pby19f35cl AT ruizdeazuamc clopparpaam1analysisoftheanisotropyofnmr1jxycouplingtensorsinme3xycompoundsx13c29si119sn207pby19f35cl AT contrerasrh clopparpaam1analysisoftheanisotropyofnmr1jxycouplingtensorsinme3xycompoundsx13c29si119sn207pby19f35cl |
_version_ |
1807324049878024192 |