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Updated: Jun 18, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Bonding, aromaticity, and structure of trigonal dianion metal clusters
Santanab Giri1, Debesh Ranjan Roy, Soma Duley
1Department of Chemistry and Center for Theoretical Studies, IIT Kharagpur, Kharagpur 721 302, India.
Abstract:
Various isomers of the trigonal dianion metal clusters, X(3)(2-), X = Be, Mg, Ca, and their mono- and disodium complexes are optimized at the B3LYP/6-311+G(d) level. Different conceptual density functional theory based reactivity descriptors as well as the induced magnetic field values are calculated to understand the stability and aromaticity of these systems. Possibility of bond stretch isomerism is explored. Genetic algorithm results lend additional insights into the structures of these isomers.
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