Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations

An ab initio quantum-chemical calculation of the direct 13 C- 1 H spin-spin coupling constants in the CH 4 -H 2 O system was carried out and experimental data obtained for a series of N-vinyl compounds were analyzed. The specific C-H...X (X = O, N) intramolecular interactions result in increasing th...

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Detalles Bibliográficos
Publicado: 1996
Materias:
ab initio quantum-chemical calculations
Direct spin-spin coupling constants 13 C- 1 H
Specific intramolecular C-H...X interactions
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10665285_v45_n6_p1292_Afonin
http://hdl.handle.net/20.500.12110/paper_10665285_v45_n6_p1292_Afonin
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10665285_v45_n6_p1292_Afonin
record_format dspace
spelling paper:paper_10665285_v45_n6_p1292_Afonin2023-06-08T16:04:20Z Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations ab initio quantum-chemical calculations Direct spin-spin coupling constants 13 C- 1 H Specific intramolecular C-H...X interactions An ab initio quantum-chemical calculation of the direct 13 C- 1 H spin-spin coupling constants in the CH 4 -H 2 O system was carried out and experimental data obtained for a series of N-vinyl compounds were analyzed. The specific C-H...X (X = O, N) intramolecular interactions result in increasing the direct 13 C- 1 H spin-spin coupling constant of the hydrogen involved in bonding and decreasing the direct 13 C- 1 H spin-spin coupling constant for the hydrogen atom that takes no part in the interaction. 1996 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10665285_v45_n6_p1292_Afonin http://hdl.handle.net/20.500.12110/paper_10665285_v45_n6_p1292_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 ab initio quantum-chemical calculations
Direct spin-spin coupling constants 13 C- 1 H
Specific intramolecular C-H...X interactions
spellingShingle ab initio quantum-chemical calculations
Direct spin-spin coupling constants 13 C- 1 H
Specific intramolecular C-H...X interactions
Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations
topic_facet ab initio quantum-chemical calculations
Direct spin-spin coupling constants 13 C- 1 H
Specific intramolecular C-H...X interactions
description An ab initio quantum-chemical calculation of the direct 13 C- 1 H spin-spin coupling constants in the CH 4 -H 2 O system was carried out and experimental data obtained for a series of N-vinyl compounds were analyzed. The specific C-H...X (X = O, N) intramolecular interactions result in increasing the direct 13 C- 1 H spin-spin coupling constant of the hydrogen involved in bonding and decreasing the direct 13 C- 1 H spin-spin coupling constant for the hydrogen atom that takes no part in the interaction.
title Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations
title_short Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations
title_full Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations
title_fullStr Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations
title_full_unstemmed Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations
title_sort analysis of effect of specific c-h...x interaction on the direct 13 c- 1 h spin-spin coupling constants based on ab initio quantum-chemical calculations
publishDate 1996
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10665285_v45_n6_p1292_Afonin
http://hdl.handle.net/20.500.12110/paper_10665285_v45_n6_p1292_Afonin
_version_ 1768542468917166080

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