Structure, bonding, reactivity and aromaticity of some selected Zn-clusters

被引：10
|
作者：
Chakraborty, A.
Giri, S.
Chattaraj, P. K. [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 913卷 / 1-3期
关键词：
Aromaticity; Metal clusters; Conceptual DFT; NICS; TRANSITION-METAL-COMPLEXES; DENSITY-FUNCTIONAL THEORY; TRIPLE-DECKER COMPLEXES; STRETCH ISOMERISM; ELECTROPHILICITY INDEX; ANTIAROMATIC MOLECULE; ELECTRONIC-STRUCTURE; INORGANIC MOLECULES; HARDNESS; ELECTRONEGATIVITY;
D O I：
10.1016/j.theochem.2009.07.019
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：
Geometries of several all-metal clusters with Zn-3(2-) as the base are optimized within a B3LYP/6-311+G(d) level of theory. It is analyzed that the stability, bonding, reactivity and aromaticity patterns of such clusters often change drastically in the presence of counter cations like Li+, Na+ or K+ and/or through the substitution of Zn-3(2-) units by Be-5(-) or C5H5- rings. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：70 / 79
页数：10
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