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Bonding, aromaticity, and structure of trigonal dianion metal clusters
Author(s) -
Giri Santanab,
Roy Debesh Ranjan,
Duley Soma,
Chakraborty Arindam,
Parthasarathi Ramakrishnan,
Elango Munusamy,
Vijayaraj Ramadoss,
Subramanian Venkatesan,
Islas Rafael,
Merino Gabriel,
Chattaraj Pratim Kumar
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21452
Subject(s) - aromaticity , trigonal crystal system , chemistry , density functional theory , computational chemistry , reactivity (psychology) , metal , crystallography , molecule , crystal structure , organic chemistry , medicine , alternative medicine , pathology
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. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010