Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters
作者： S. Duley , S. Giri , A. Chakraborty , P. K. Chattaraj
DOI: 10.1007/S12039-009-0100-1
关键词: Density functional theory 、 Aromaticity 、 Electrophile 、 Computational chemistry 、 Reactivity (chemistry) 、 Metal clusters 、 Metal 、 Chemistry 、 Nucleophile
摘要: Several sandwich-like metal clusters have been studied at the B3LYP/6-311 + G* level of theory. Bonding and reactivity analysed through various geometrical parameters conceptual density functional theory based global descriptors. Aromaticity patterns understood in terms associated nucleus independent chemical shift values. Possibility bond-stretch isomerism some doped is explored. Preferable sites for electrophilic nucleophilic attacks identified using different local
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