Polyoxovanadate clusters and cages: force-field parameterization

被引：0
|
作者：
Menke, C [1 ]
Diemann, E [1 ]
Muller, A [1 ]
机构：
[1] Univ Bielefeld, Fak Chem, Lehrstuhl Anorgan Chem 1, D-33501 Bielefeld, Germany
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1997年 / 437卷
关键词：
force fields; host-guest compounds; molecular mechanics; polyoxometallates; supramolecular chemistry;
D O I：
暂无
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：
Polyoxovanadates currently present the most complex and most instructive series of structures of discrete inorganic host-guest species. A parameterization of the CERIUS force field derived from the structural data of examples of this type and of other polyoxovanadate clusters with a considerable variety of structures is reported. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：35 / 47
页数：13
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