Experimental and theoretical investigation of NMR2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms

Theoretical and experimental 2JHH coupling constants for six-membered rings containing oxygen or sulfur atoms were studied to investigate whether the 2JHH coupling constant can be used for stereoelectronic studies in heterocyclohexanes, instead of 1JCH, because it is well known that experimental mea...

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Guardado en:
Detalles Bibliográficos
Publicado: 2007
Materias:
Bond angle
Geminal spin-spin coupling constant
Hyperconjugative interactions
Six-membered ring
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v45_n7_p590_Tormena
http://hdl.handle.net/20.500.12110/paper_07491581_v45_n7_p590_Tormena
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_07491581_v45_n7_p590_Tormena
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spelling paper:paper_07491581_v45_n7_p590_Tormena2023-06-08T15:45:36Z Experimental and theoretical investigation of NMR2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms Bond angle Geminal spin-spin coupling constant Hyperconjugative interactions Six-membered ring Theoretical and experimental 2JHH coupling constants for six-membered rings containing oxygen or sulfur atoms were studied to investigate whether the 2JHH coupling constant can be used for stereoelectronic studies in heterocyclohexanes, instead of 1JCH, because it is well known that experimental measurements of 2JHH coupling constants at low temperature are much easier to determine than the corresponding 1JCH couplings. For all compounds studied here, the 2JHH coupling constants are affected by σ*C-H antibonding occupancy together with bond angle effects. For cyclohexane and oxygen-containing compounds, the influence on the geminal coupling for H ax-C2-Heq and for X1-C 2-X3 (X = O and C), bond angles are more pronounced than for the sulfur derivatives. Copyright © 2007 John Wiley & Sons, Ltd. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v45_n7_p590_Tormena http://hdl.handle.net/20.500.12110/paper_07491581_v45_n7_p590_Tormena
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Bond angle
Geminal spin-spin coupling constant
Hyperconjugative interactions
Six-membered ring
spellingShingle Bond angle
Geminal spin-spin coupling constant
Hyperconjugative interactions
Six-membered ring
Experimental and theoretical investigation of NMR2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms
topic_facet Bond angle
Geminal spin-spin coupling constant
Hyperconjugative interactions
Six-membered ring
description Theoretical and experimental 2JHH coupling constants for six-membered rings containing oxygen or sulfur atoms were studied to investigate whether the 2JHH coupling constant can be used for stereoelectronic studies in heterocyclohexanes, instead of 1JCH, because it is well known that experimental measurements of 2JHH coupling constants at low temperature are much easier to determine than the corresponding 1JCH couplings. For all compounds studied here, the 2JHH coupling constants are affected by σ*C-H antibonding occupancy together with bond angle effects. For cyclohexane and oxygen-containing compounds, the influence on the geminal coupling for H ax-C2-Heq and for X1-C 2-X3 (X = O and C), bond angles are more pronounced than for the sulfur derivatives. Copyright © 2007 John Wiley & Sons, Ltd.
title Experimental and theoretical investigation of NMR2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms
title_short Experimental and theoretical investigation of NMR2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms
title_full Experimental and theoretical investigation of NMR2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms
title_fullStr Experimental and theoretical investigation of NMR2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms
title_full_unstemmed Experimental and theoretical investigation of NMR2JHH coupling constant on six-membered ring systems containing oxygen or sulfur atoms
title_sort experimental and theoretical investigation of nmr2jhh coupling constant on six-membered ring systems containing oxygen or sulfur atoms
publishDate 2007
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v45_n7_p590_Tormena
http://hdl.handle.net/20.500.12110/paper_07491581_v45_n7_p590_Tormena
_version_ 1768543615484690432

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