Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants

In this paper the structural dependence of coupling constants when hydrogen 2p orbitals are introduced into the FPT-INDO basis set is analyzed. In general it is found that trends in these dependences change to a greater extent than they do in the coupling constants themselves when these polarization...

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Autores principales: Facelli, Julio César, Contreras, Rubén Horacio
Publicado: 1981
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v85_n1-2_p99_Facelli
http://hdl.handle.net/20.500.12110/paper_01661280_v85_n1-2_p99_Facelli
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_01661280_v85_n1-2_p99_Facelli2023-06-08T15:15:24Z Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants Facelli, Julio César Contreras, Rubén Horacio In this paper the structural dependence of coupling constants when hydrogen 2p orbitals are introduced into the FPT-INDO basis set is analyzed. In general it is found that trends in these dependences change to a greater extent than they do in the coupling constants themselves when these polarization functions are taken into account. This high sensibility to the enlargement of the basis set, which depends markedly on the particular case considered, suggests that the FPT-INDO structural dependence should be taken with some caution. © 1981. Fil:Facelli, J.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. 1981 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v85_n1-2_p99_Facelli http://hdl.handle.net/20.500.12110/paper_01661280_v85_n1-2_p99_Facelli
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 paper the structural dependence of coupling constants when hydrogen 2p orbitals are introduced into the FPT-INDO basis set is analyzed. In general it is found that trends in these dependences change to a greater extent than they do in the coupling constants themselves when these polarization functions are taken into account. This high sensibility to the enlargement of the basis set, which depends markedly on the particular case considered, suggests that the FPT-INDO structural dependence should be taken with some caution. © 1981.
author Facelli, Julio César
Contreras, Rubén Horacio
spellingShingle Facelli, Julio César
Contreras, Rubén Horacio
Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants
author_facet Facelli, Julio César
Contreras, Rubén Horacio
author_sort Facelli, Julio César
title Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants
title_short Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants
title_full Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants
title_fullStr Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants
title_full_unstemmed Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants
title_sort inclusion of hydrogen p orbitals in the semiempirical calculation of nmr parameters. ii. influence on the geometrical dependence of the fpt-indo spin-spin coupling constants
publishDate 1981
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v85_n1-2_p99_Facelli
http://hdl.handle.net/20.500.12110/paper_01661280_v85_n1-2_p99_Facelli
work_keys_str_mv AT facellijuliocesar inclusionofhydrogenporbitalsinthesemiempiricalcalculationofnmrparametersiiinfluenceonthegeometricaldependenceofthefptindospinspincouplingconstants
AT contrerasrubenhoracio inclusionofhydrogenporbitalsinthesemiempiricalcalculationofnmrparametersiiinfluenceonthegeometricaldependenceofthefptindospinspincouplingconstants
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