Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method

The stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants (SSCC) in the vinyl group of vinylpyridines studied by the quantum-chemical INDO-RPA method indicate that the steric closeness of the hydrogen atom to the nitrogen atom causes an increase in the corresponding direct...

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Publicado: 1997
Materias:
Effect of steric closeness of a heteroatom on the direct 13 C- 1 H spin-spin coupling constants
Quantum-chemical calculations, INDO-RPA method
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10665285_v46_n2_p251_Afonin
http://hdl.handle.net/20.500.12110/paper_10665285_v46_n2_p251_Afonin
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10665285_v46_n2_p251_Afonin
record_format dspace
spelling paper:paper_10665285_v46_n2_p251_Afonin2023-06-08T16:04:21Z Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method Effect of steric closeness of a heteroatom on the direct 13 C- 1 H spin-spin coupling constants Quantum-chemical calculations, INDO-RPA method The stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants (SSCC) in the vinyl group of vinylpyridines studied by the quantum-chemical INDO-RPA method indicate that the steric closeness of the hydrogen atom to the nitrogen atom causes an increase in the corresponding direct 13 C- 1 H SSCC and a decrease in the analogous constant or the geminal hydrogen atom. The results obtained qualitatively agree with the data of ab initio calculations for the simplest systems and the experiment. At the same time, an essential quantitative overestimation of the real effect takes place. 1997 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10665285_v46_n2_p251_Afonin http://hdl.handle.net/20.500.12110/paper_10665285_v46_n2_p251_Afonin
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Effect of steric closeness of a heteroatom on the direct 13 C- 1 H spin-spin coupling constants
Quantum-chemical calculations, INDO-RPA method
spellingShingle Effect of steric closeness of a heteroatom on the direct 13 C- 1 H spin-spin coupling constants
Quantum-chemical calculations, INDO-RPA method
Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
topic_facet Effect of steric closeness of a heteroatom on the direct 13 C- 1 H spin-spin coupling constants
Quantum-chemical calculations, INDO-RPA method
description The stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants (SSCC) in the vinyl group of vinylpyridines studied by the quantum-chemical INDO-RPA method indicate that the steric closeness of the hydrogen atom to the nitrogen atom causes an increase in the corresponding direct 13 C- 1 H SSCC and a decrease in the analogous constant or the geminal hydrogen atom. The results obtained qualitatively agree with the data of ab initio calculations for the simplest systems and the experiment. At the same time, an essential quantitative overestimation of the real effect takes place.
title Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
title_short Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
title_full Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
title_fullStr Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
title_full_unstemmed Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
title_sort study of stereochemical dependences of the direct 13 c- 1 h spin-spin coupling constants in vinylpyridines by the quantum-chemical indo-rpa method
publishDate 1997
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10665285_v46_n2_p251_Afonin
http://hdl.handle.net/20.500.12110/paper_10665285_v46_n2_p251_Afonin
_version_ 1768543194190970880

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