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

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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...

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Autores principales:	Facelli, J.C., Contreras, R.H.
Formato:	JOUR
Acceso en línea:	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	todo:paper_00207608_v20_n4_p909_Facelli
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spelling	todo:paper_00207608_v20_n4_p909_Facelli2023-10-03T14:18:52Z 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, J.C. Contreras, R.H. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format	JOUR
author	Facelli, J.C. Contreras, R.H.
spellingShingle	Facelli, J.C. Contreras, R.H. 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, J.C. Contreras, R.H.
author_sort	Facelli, J.C.
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
url	http://hdl.handle.net/20.500.12110/paper_00207608_v20_n4_p909_Facelli
work_keys_str_mv	AT facellijc inclusionofhydrogenporbitalsinthesemiempiricalcalculationofnmrparametersiiiindochfcalculationsoforbitalanddipolarcontributionstospinspincouplingconstantsinvolvingprotons AT contrerasrh inclusionofhydrogenporbitalsinthesemiempiricalcalculationofnmrparametersiiiindochfcalculationsoforbitalanddipolarcontributionstospinspincouplingconstantsinvolvingprotons
_version_	1807321909977677824

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

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