On the structure of tri- and tetrahydroxolead(II) complex anions

被引：4
|
作者：
Soralova, Stanislava [1 ]
Breza, Martin [1 ]
机构：
[1] Slovak Tech Univ Bratislava, Dept Phys Chem, SK-81237 Bratislava, Slovakia
来源：
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 2008年 / 73卷 / 01期
关键词：
Pb complexes; lead; lone electron pair; hydroxocomplexes; molecular structure; geometry optimization; hydrogen bonds; DFT calculations; ab initio calculations;
D O I：
10.1135/cccc20080059
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Optimal geometries and corresponding electronic structures of various [Pb(OH)(3)](-) and [Pb(OH)(4)](2-) conformational isomers are investigated by the B3LYP and MP2 treatments. Unlike highly symmetric [Pb(OH)(3)](-) structure ( C-3 symmetry), the most stable [Pb(OH)(4)](2-) conformational isomer has only C-2 symmetry. Hydrogen bonds exhibit a lower influence on the stereochemistry of lead(II) hydroxocomplexes in comparison with the steric effect of the Pb( II) lone electron pair. The picture of the Pb( II) lone electron pair cannot explain the lowered symmetry of isolated [Pb(OH)(4)](2-) complexes with four equivalent hydrogen bonds.
引用
收藏
页码：59 / 72
页数：14
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