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

被引：5
|
作者：
Afonin, AV
Perez, DE
deAzua, MCR
Contreras, RH
Lazzeretti, P
机构：
[1] UNIV NACL RIO CUARTO,DEPT CHEM & PHYS,RA-5800 RIO CUARTO,ARGENTINA
[2] UNIV BUENOS AIRES,FAC EXACT & NAT SCI,DEPT PHYS,RA-1428 BUENOS AIRES,DF,ARGENTINA
[3] UNIV MODENA,DEPT CHEM,I-41100 MODENA,ITALY
来源：
RUSSIAN CHEMICAL BULLETIN | 1997年 / 46卷 / 02期
关键词：
specific intramolecular C-H...X interactions; geminal H-1-H-1 and P-31-H-1 spin-spin coupling constants; ab initio calculations; diamagnetic spin-orbital interaction;
D O I：
10.1007/BF02494365
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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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页码：292 / 296
页数：5
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