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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Detalles Bibliográficos
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
Descripción
Sumario: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.

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