Participation of the proton in a specific intramolecular C-H...X (X = N, O) interaction leads to an increase in its geminal H-1-H-1 and H-1-P-31 spin-spin coupling constants (SSCC). According to ob 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.
Dependence of geminal H-1-H-1 and P-31-H-1 spin-spin coupling constants on the specific intramolecular C-H...X interaction / A. V., Afonin; D. E., Perez; M. C. R., Deazua; R. H., Contreras; Lazzeretti, Paolo. - In: RUSSIAN CHEMICAL BULLETIN. - ISSN 1066-5285. - STAMPA. - 46:(1997), pp. 292-296.
Dependence of geminal H-1-H-1 and P-31-H-1 spin-spin coupling constants on the specific intramolecular C-H...X interaction
LAZZERETTI, Paolo
1997
Abstract
Participation of the proton in a specific intramolecular C-H...X (X = N, O) interaction leads to an increase in its geminal H-1-H-1 and H-1-P-31 spin-spin coupling constants (SSCC). According to ob 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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