Charge Density Methods in Hydrogen Bond Studies

被引:24
|
作者
Overgaard, Jacob [1 ,2 ]
Iversen, Bo B. [1 ,2 ]
机构
[1] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark
[2] Aarhus Univ, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark
关键词
Bond critical point; Energy density; Hydrogen bonds; Low barrier hydrogen bond; Multipole refinement; Source function; Topological analysis; CENTER-DOT-O; ANISOTROPIC DISPLACEMENT PARAMETERS; X-RAY; NEUTRON-DIFFRACTION; ELECTRON-DENSITY; FUNDAMENTAL PROPERTIES; TOPOLOGICAL ANALYSIS; TEMPERATURE NEUTRON; CATALYTIC TRIAD; OXYANION HOLE;
D O I
10.1007/430_2010_28
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The history of hydrogen bonding is briefly outlined and the current descriptive elements used in the understanding and the study of hydrogen bonds are summarized. The specific challenges that emerge when making experimental charge density studies of hydrogen bonded systems are explained and a number of recent and important charge density studies have been selected to illustrate the significant impact that the experimental charge density modeling continues to have on the understanding of the nature of the hydrogen bonding, both in the electrostatic, longer hydrogen bonds and in the very short, strong hydrogen bonds.
引用
收藏
页码:53 / 74
页数:22
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