THE EQUILIBRIUM C-H BOND-LENGTH

被引：70

作者：

DEMAISON, J

WLODARCZAK, G

机构：

[1] Laboratoire de Spectroscopie Hertzienne, URA CNRS 249, Université de Lille I, Villeneuve d'Ascq Cedex, P5

来源：

STRUCTURAL CHEMISTRY | 1994年 / 5卷 / 01期

关键词：

STRUCTURE CORRELATIONS; R(E)(C-H); R(G)(C-H); AB-INITIO MO CALCULATIONS;

D O I：

10.1007/BF02278696

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The equilibrium C-H bond length has been determined up to now for about 40 polyatomic molecules. These data are used to demonstrate the existence of quantitative correlations between r(e)(C-H), isolated C-H bond stretching frequency and average distance r(g). It is also shown that ab initio calculations are often reliable to calculate the absolute value of r(e)(C-H), if an empirical correction is made. Some other correlations are also discussed. Finally, accurate r(e)(C-H) values are predicted for simple molecules.

引用

页码：57 / 66

页数：10

共 114 条

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