RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings

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In this paper a method for calculation of NMR spin-spin coupling constants is implemented at the random phase approximation (RPA) using the semiempirical AM1 approach with localized molecular orbitals. It is found that for tin-containing molecules the AM1 ground state wave function is near a Hartree...

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Autores principales: Aucar, G.A., Botek, E., Gómez, S., Sproviero, E., Contreras, R.H.
Formato: JOUR
Materias:
Geometrical dependence
Molecular orbital calculations
NMR
RPA AM1 calculations
Spin-spin couplings
Tin
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_0022328X_v524_n1-2_p1_Aucar
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_0022328X_v524_n1-2_p1_Aucar
record_format dspace
spelling todo:paper_0022328X_v524_n1-2_p1_Aucar2023-10-03T14:31:33Z RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings Aucar, G.A. Botek, E. Gómez, S. Sproviero, E. Contreras, R.H. Geometrical dependence Molecular orbital calculations NMR RPA AM1 calculations Spin-spin couplings Tin In this paper a method for calculation of NMR spin-spin coupling constants is implemented at the random phase approximation (RPA) using the semiempirical AM1 approach with localized molecular orbitals. It is found that for tin-containing molecules the AM1 ground state wave function is near a Hartree-Fock instability of the non-singlet type. A method to circumvent this condition is presented and the resulting approach is applied to study a few structural and substituent effects on geminal 2J(119Sn119Sn) couplings known from the literature. Results thus obtained show several trends which are in fair agreement with those known experimentally. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_0022328X_v524_n1-2_p1_Aucar
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Geometrical dependence
Molecular orbital calculations
NMR
RPA AM1 calculations
Spin-spin couplings
Tin
spellingShingle Geometrical dependence
Molecular orbital calculations
NMR
RPA AM1 calculations
Spin-spin couplings
Tin
Aucar, G.A.
Botek, E.
Gómez, S.
Sproviero, E.
Contreras, R.H.
RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
topic_facet Geometrical dependence
Molecular orbital calculations
NMR
RPA AM1 calculations
Spin-spin couplings
Tin
description In this paper a method for calculation of NMR spin-spin coupling constants is implemented at the random phase approximation (RPA) using the semiempirical AM1 approach with localized molecular orbitals. It is found that for tin-containing molecules the AM1 ground state wave function is near a Hartree-Fock instability of the non-singlet type. A method to circumvent this condition is presented and the resulting approach is applied to study a few structural and substituent effects on geminal 2J(119Sn119Sn) couplings known from the literature. Results thus obtained show several trends which are in fair agreement with those known experimentally.
format JOUR
author Aucar, G.A.
Botek, E.
Gómez, S.
Sproviero, E.
Contreras, R.H.
author_facet Aucar, G.A.
Botek, E.
Gómez, S.
Sproviero, E.
Contreras, R.H.
author_sort Aucar, G.A.
title RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
title_short RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
title_full RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
title_fullStr RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
title_full_unstemmed RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
title_sort rpa am1 calculations of nmr spin-spin coupling constants: geminal 119sn-119sn couplings
url http://hdl.handle.net/20.500.12110/paper_0022328X_v524_n1-2_p1_Aucar
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AT sprovieroe rpaam1calculationsofnmrspinspincouplingconstantsgeminal119sn119sncouplings
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