Bond length electron density relationships: From covalent bonds to hydrogen bond interactions

被引：154

作者：

Alkorta, I ^{[1
]}

Rozas, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

STRUCTURAL CHEMISTRY | 1998年 / 9卷 / 04期

关键词：

hydrogen bonds; electron density; bond critical points; DFT calculations; Pauling's bond order; bond length;

D O I：

10.1023/A:1022424228462

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

It is possible to treat bond distances of covalent C-H bonds and C ... H hydrogen bonds simultaneously assuming a logarithmic relationship with the electron density at the bond critical point. Similar relationships have been found for other X-H/X ... H bonds. The data used for obtaining these equations have been determined theoretically. An the systems have been fully optimized and their electron densities calculated at the B3LYP/6-311 + +G(d,p) level.

引用

页码：243 / 247

页数：5

共 20 条

[1] PROPERTIES OF ATOMS AND BONDS IN HYDROCARBON MOLECULES [J].