DEPENDENCE OF GEMINAL H-1-H-1 AND P-31-H-1 SPIN-SPIN COUPLING-CONSTANTS ON THE SPECIFIC INTRAMOLECULAR C-H...X INTERACTION

Authors
AFONIN AV PEREZ DE DEAZUA MCR CONTRERAS RH LAZZERETTI P
Citation
Av. Afonin et al., DEPENDENCE OF GEMINAL H-1-H-1 AND P-31-H-1 SPIN-SPIN COUPLING-CONSTANTS ON THE SPECIFIC INTRAMOLECULAR C-H...X INTERACTION, Russian chemical bulletin, 46(2), 1997, pp. 292-296
Citations number
17
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
46
Issue
2
Year of publication
1997
Pages
292 - 296
Database
ISI
SICI code
1066-5285(1997)46:2<292:DOGHAP>2.0.ZU;2-I
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 calcu lations carried out in the 6-31G* basis set, the observed effect is m ainly due to the change in the diamagnetic spin-orbital contribution t o SSCC.