Theoretical study of aromaticity in inorganic tetramer clusters
Sandeep Nigam Chiranjib Majumder S K Kulshreshtha
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Ground state geometry and electronic structure of M42- 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 M42- 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.
Sandeep Nigam1 Chiranjib Majumder1 S K Kulshreshtha1
Volume 135, 2023
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