Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons

Mostrar todas las versiones(2)

The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2p orbitals in its basis set. It is found that in many c...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Facelli, Julio César, Contreras, Rubén Horacio
Publicado: 1981
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v20_n4_p909_Facelli
http://hdl.handle.net/20.500.12110/paper_00207608_v20_n4_p909_Facelli
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00207608_v20_n4_p909_Facelli
record_format dspace
spelling paper:paper_00207608_v20_n4_p909_Facelli2023-06-08T14:41:36Z Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons Facelli, Julio César Contreras, Rubén Horacio The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2p orbitals in its basis set. It is found that in many cases the orbital and dipolar terms are by no means negligible, being particularly important in geminal HH couplings. Results reported in this paper for this type of coupling, reproduce experimental trends in the series CH4, NH3, and OH2. In general, noncontact terms are found to decrease as the number of bonds separating the interacting nuclei increases. Copyright © 1981 John Wiley & Sons, Inc. 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_00207608_v20_n4_p909_Facelli http://hdl.handle.net/20.500.12110/paper_00207608_v20_n4_p909_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 The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2p orbitals in its basis set. It is found that in many cases the orbital and dipolar terms are by no means negligible, being particularly important in geminal HH couplings. Results reported in this paper for this type of coupling, reproduce experimental trends in the series CH4, NH3, and OH2. In general, noncontact terms are found to decrease as the number of bonds separating the interacting nuclei increases. Copyright © 1981 John Wiley & Sons, Inc.
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. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
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. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
title_short Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
title_full Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
title_fullStr Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
title_full_unstemmed Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
title_sort inclusion of hydrogen p orbitals in the semiempirical calculation of nmr parameters. iii: indo chf calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
publishDate 1981
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v20_n4_p909_Facelli
http://hdl.handle.net/20.500.12110/paper_00207608_v20_n4_p909_Facelli
work_keys_str_mv AT facellijuliocesar inclusionofhydrogenporbitalsinthesemiempiricalcalculationofnmrparametersiiiindochfcalculationsoforbitalanddipolarcontributionstospinspincouplingconstantsinvolvingprotons
AT contrerasrubenhoracio inclusionofhydrogenporbitalsinthesemiempiricalcalculationofnmrparametersiiiindochfcalculationsoforbitalanddipolarcontributionstospinspincouplingconstantsinvolvingprotons
_version_ 1768542722823553024

Ejemplares similares