Experimental and theoretical charge density study of the neurotransmitter thurine

被引：49

作者：

Hibbs, DE ^{[1
]}

Austin-Woods, CJ

Platts, JA

Overgaard, J

Turner, P

机构：

[1] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia

[2] Cardiff Univ, Sch Chem, Cardiff CF1 3TB, S Glam, Wales

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2003年 / 9卷 / 05期

关键词：

charge density; density functional calculations; hydrogen bonding; taurine; X-ray crystallography;

D O I：

10.1002/chem.200390100

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The experimental electron density distribution in taurine, 2-aminoethane sulfonic acid, 1, has been determined from high-resolution X-ray diffraction data collected at a temperature of 100 K. Taurine crystallizes as a zwitterion in the monoclinic space group P2(1/c). Topological analysis of the experimental electron density and a comparison with high-level theoretical gas-phase calculations show that the crystal environment has a significant influence on the electronic configuration of the sulfonate moiety in 1, which in the crystal is more delocalized than in the gas phase. This crystal effect is mainly due to hydrogen bonding.

引用

页码：1075 / 1084

页数：10

共 51 条

[1] The experimental charge-density approach in the evaluation of intermolecular interactions.: Application of a new module of the XD programming package to several solids including a pentapeptide [J].