What can tell the topological analysis of ELF on hydrogen bonding?

被引：102

作者：

Alikhani, ME

Fuster, F

Silvi, B

机构：

[1] Univ Paris 06, CNRS, UMR 7616, Chim Theor Lab, F-75252 Paris, France

[2] Univ Paris 06, CNRS, UMR 7075, Lab Dynam, F-75252 Paris, France

来源：

STRUCTURAL CHEMISTRY | 2005年 / 16卷 / 03期

关键词：

hydrogen bond; electron localization function; topological analysis; population analysis; delocalization; charge transfer;

D O I：

10.1007/s11224-005-4451-z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The topological analysis of the electron localization function, (ELF) provides a convenient mathematical framework enabling an unambiguous characterization of bonds, and more particularly in terms of bond types. In this communication we present an overview of the application of this approach to hydrogen bonding in which we attempt to answer the following questions: 1. What is the ELF based topological definition of the hydrogen bond? 2. Is a hydrogen bonded complex a molecule or an assembly of molecules? 3. Is there a topological descriptor of the hydrogen bond strength? 4. Is it possible to provide a sub-classification of hydrogen bonds? 5. Is the topological approach predictive of the structure of the complex?.

引用

页码：203 / 210

页数：8

共 49 条

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