Electron density distribution in a thiourea pyridinium nitrate inclusion compound

被引：2
|
作者：
Latosinska, JN [1 ]
Pajzderska, A [1 ]
Wasicki, J [1 ]
机构：
[1] Adam Mickiewicz Univ, Inst Phys, PL-61614 Poznan, Poland
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2006年 / 786卷 / 01期
关键词：
thiourea pyridinium nitrate; inclusion compounds; charge; dipole moments; charge density distribution; electrostatic potential;
D O I：
10.1016/j.molstruc.2005.10.039
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：
The study presented has been focussed on characterization of electron density distribution in a thiourea pyridinium nitrate inclusion system [(NH2)(2)CS](2)(C5H5NH)+NO3- by quantum chemistry (DFT) calculations. The atomic charges, dipole moments and electrostatic potentials has been calculated for large clusters of two types corresponding to two neighbouring fragments of the host-guest structure cut out in a different way from the low-temperature crystallographic structure. A transfer of electron density from the nitrate anions over to thiourea molecules and pyridinium cations have been revealed. The polarization of the selected species in host-guest system has been analysed. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：76 / 83
页数：8
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