Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction

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Participation of the proton in a specific intramolecular C-H...X (X = N, O) interaction leads to an increase in its geminal 1 H- 1 H and 1 H- 31 P spin-spin coupling constants (SSCC). According to ab initio calculations carried out in the 6-31G** basis set, the observed effect is mainly due to the c...

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Autores principales: Afonin, A.V., Perez, D.E., Ruiz De Azua, M.C., Contreras, R.H., Lazzeretti, P.
Formato: JOUR
Materias:
Diamagnetic spin-orbital interaction
Specific intramolecular C-H...X interactions, geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants, ab initio calculations
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10665285_v46_n2_p292_Afonin
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10665285_v46_n2_p292_Afonin
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spelling todo:paper_10665285_v46_n2_p292_Afonin2023-10-03T16:02:11Z Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction Afonin, A.V. Perez, D.E. Ruiz De Azua, M.C. Contreras, R.H. Lazzeretti, P. Diamagnetic spin-orbital interaction Specific intramolecular C-H...X interactions, geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants, ab initio calculations Participation of the proton in a specific intramolecular C-H...X (X = N, O) interaction leads to an increase in its geminal 1 H- 1 H and 1 H- 31 P spin-spin coupling constants (SSCC). According to ab initio calculations carried out in the 6-31G** basis set, the observed effect is mainly due to the change in the diamagnetic spin-orbital contribution to SSCC. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10665285_v46_n2_p292_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 Diamagnetic spin-orbital interaction
Specific intramolecular C-H...X interactions, geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants, ab initio calculations
spellingShingle Diamagnetic spin-orbital interaction
Specific intramolecular C-H...X interactions, geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants, ab initio calculations
Afonin, A.V.
Perez, D.E.
Ruiz De Azua, M.C.
Contreras, R.H.
Lazzeretti, P.
Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction
topic_facet Diamagnetic spin-orbital interaction
Specific intramolecular C-H...X interactions, geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants, ab initio calculations
description Participation of the proton in a specific intramolecular C-H...X (X = N, O) interaction leads to an increase in its geminal 1 H- 1 H and 1 H- 31 P spin-spin coupling constants (SSCC). According to ab initio calculations carried out in the 6-31G** basis set, the observed effect is mainly due to the change in the diamagnetic spin-orbital contribution to SSCC.
format JOUR
author Afonin, A.V.
Perez, D.E.
Ruiz De Azua, M.C.
Contreras, R.H.
Lazzeretti, P.
author_facet Afonin, A.V.
Perez, D.E.
Ruiz De Azua, M.C.
Contreras, R.H.
Lazzeretti, P.
author_sort Afonin, A.V.
title Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction
title_short Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction
title_full Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction
title_fullStr Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction
title_full_unstemmed Dependence of geminal 1 H- 1 H and 31 P- 1 H spin-spin coupling constants on the specific intramolecular C-H...X interaction
title_sort dependence of geminal 1 h- 1 h and 31 p- 1 h spin-spin coupling constants on the specific intramolecular c-h...x interaction
url http://hdl.handle.net/20.500.12110/paper_10665285_v46_n2_p292_Afonin
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