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.

引用

页码：292 / 296

页数：5

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