Analysis of effect of specific C-H...X interaction on the direct C-13-H-1 spin-spin coupling constants based on ab initio quantum-chemical calculations

被引：9

作者：

Afonin, AV ^{[1
]}

Vizioli, C ^{[1
]}

deAzua, MR ^{[1
]}

机构：

[1] UNIV BUENOS AIRES, DEPT PHYS, FAC EXACT & NAT SCI, RA-1428 BUENOS AIRES, DF, ARGENTINA

来源：

RUSSIAN CHEMICAL BULLETIN | 1996年 / 45卷 / 06期

关键词：

ab initio quantum-chemical calculations; direct spin-spin coupling constants C-13-H-1; specific intramolecular C-H...X interactions;

D O I：

10.1007/BF01434199

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An ab initio quantum-chemical calculation of the direct C-13-H-1 spin-spin coupling constants in the CH4-H2O system was carried out and experimental data obtained for a series of N-vinyl compounds were analyzed. The specific C-H...X (X = O, N) intramolecular interactions result in increasing the direct C-13-H-1 spin-spin coupling constant of the hydrogen involved in bonding and decreasing the direct C-13-H-1 spin-spin coupling constant for the hydrogen atom that takes no part in the interaction.

引用

页码：1292 / 1295

页数：4

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