Bonding, aromaticity, and structure of trigonal dianion metal clusters

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry. - 1984. - 31(2010), 9 vom: 15. Juli, Seite 1815-21
1. Verfasser:	Giri, Santanab (VerfasserIn)
Weitere Verfasser:	Roy, Debesh Ranjan, Duley, Soma, Chakraborty, Arindam, Parthasarathi, Ramakrishnan, Elango, Munusamy, Vijayaraj, Ramadoss, Subramanian, Venkatesan, Islas, Rafael, Merino, Gabriel, Chattaraj, Pratim Kumar
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2010
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article

Beschreibung
Zusammenfassung:	Copyright 2009 Wiley Periodicals, Inc. 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
Beschreibung:	Date Completed 24.08.2010 Date Revised 03.05.2010 published: Print Citation Status PubMed-not-MEDLINE
ISSN:	1096-987X
DOI:	10.1002/jcc.21452