Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters

Journal of Chemical Sciences

S Giri¹  A Chakraborty¹  S Duley¹  P K Chattaraj1¹ 

[1] Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721 302$$

关键词: Conceptual DFT;    aromaticity;    metal clusters;    sandwich complexes.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Several sandwich-like metal clusters have been studied at the B3LYP/6-311 + G∗ level of theory. Bonding and reactivity have been analysed through various geometrical parameters and conceptual density functional theory based global reactivity descriptors. Aromaticity patterns have been understood in terms of the associated nucleus independent chemical shift values. Possibility of bond-stretch isomerism in some doped clusters is explored. Preferable sites for electrophilic and nucleophilic attacks have been identified using different local reactivity descriptors.

【 授权许可】

Unknown