Isocyanides as hydrogen bond acceptors

被引：43

作者：

Alkorta, I ^{[1
]}

Rozas, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

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

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1998年 / 99卷 / 02期

关键词：

hydrogen bonds; isocyanides; atoms in molecules methodology;

D O I：

10.1007/s002140050313

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A theoretical study of the capability of hydrogen isocyanide (HNC) as a hydrogen bond acceptor has been carried out. The geometry, interaction energy and electronic properties of the corresponding complexes with HF, HCl, HBr, H2O, NH3, HCCH, HCN and HNC itself indicate that it is able to form strong hydrogen bonds. A search in the Cambridge Structural Database has shown the presence of isocyanides involved in hydrogen bonds in solid phase. Finally, the comparison of the properties of HNC with its isomer, hydrogen cyanide, shows strong similarities between both compounds.

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页码：116 / 123

页数：8

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