Theoretical study of aromaticity in inorganic tetramer clusters

Journal of Chemical Sciences

S K Kulshreshtha1¹  Sandeep Nigam¹  Chiranjib Majumder¹ 

[1] Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085$$

关键词: Inorganic tetramer clusters;    aromaticity;    density functional theory.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Ground state geometry and electronic structure of M$^{2-}_{4}$ cluster (M = B, Al, Ga) have been investigated to evaluate their aromatic properties. The calculations are performed by employing the Density Functional Theory (DFT) method. It is found that all these three clusters adopt square planar configuration. Results reveal that square planar M$^{2-}_{4}$ dianion exhibits characteristics of multifold aromaticity with two delocalised 𝜋-electrons. In spite of the unstable nature of these dianionic clusters in the gas phase, their interaction with the sodium atoms forms very stable dipyramidal M4Na2 complexes while maintaining their square planar structure and aromaticity.

【 授权许可】

Unknown