Abstract:
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.
Registro:
| Documento: |
Artículo
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| Título: | Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl) |
| Autor: | González, J.A.; Aucar, G.A.; Ruiz de Azúa, M.C.; Contreras, R.H. |
| Filiación: | Departamento de Física, Fac. Cie. Exact. Nat. y Agrimensura, Universidad National del Nordeste, 3400 Corrientes, Argentina
Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón I, 1428 Buenos Aires, Argentina
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| Año: | 1997
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| Volumen: | 61
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| Número: | 5
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| Página de inicio: | 823
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| Página de fin: | 833
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| DOI: |
http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:5<823::AID-QUA8>3.0.CO;2-Y |
| Título revista: | International Journal of Quantum Chemistry
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| Título revista abreviado: | Int J Quantum Chem
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| ISSN: | 00207608
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| CODEN: | IJQCB
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| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v61_n5_p823_Gonzalez |
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Citas:
---------- APA ----------
González, J.A., Aucar, G.A., Ruiz de Azúa, M.C. & Contreras, R.H.
(1997)
. Cloppa RPA-AM1 analysis of the anisotropy of NMR1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl). International Journal of Quantum Chemistry, 61(5), 823-833.
http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:5<823::AID-QUA8>3.0.CO;2-Y---------- CHICAGO ----------
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)"
. International Journal of Quantum Chemistry 61, no. 5
(1997) : 823-833.
http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:5<823::AID-QUA8>3.0.CO;2-Y---------- MLA ----------
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)"
. International Journal of Quantum Chemistry, vol. 61, no. 5, 1997, pp. 823-833.
http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:5<823::AID-QUA8>3.0.CO;2-Y---------- VANCOUVER ----------
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). Int J Quantum Chem. 1997;61(5):823-833.
http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:5<823::AID-QUA8>3.0.CO;2-Y
