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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21452
|2 doi
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|a pubmed24n0643.xml
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|a (NLM)19921693
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|e rakwb
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|a eng
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|a Giri, Santanab
|e verfasserin
|4 aut
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|a Bonding, aromaticity, and structure of trigonal dianion metal clusters
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 24.08.2010
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|a Date Revised 03.05.2010
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2009 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Roy, Debesh Ranjan
|e verfasserin
|4 aut
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|a Duley, Soma
|e verfasserin
|4 aut
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|a Chakraborty, Arindam
|e verfasserin
|4 aut
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|a Parthasarathi, Ramakrishnan
|e verfasserin
|4 aut
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|a Elango, Munusamy
|e verfasserin
|4 aut
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| 700 |
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|a Vijayaraj, Ramadoss
|e verfasserin
|4 aut
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| 700 |
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|a Subramanian, Venkatesan
|e verfasserin
|4 aut
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|a Islas, Rafael
|e verfasserin
|4 aut
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| 700 |
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|a Merino, Gabriel
|e verfasserin
|4 aut
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|a Chattaraj, Pratim Kumar
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 9 vom: 15. Juli, Seite 1815-21
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:31
|g year:2010
|g number:9
|g day:15
|g month:07
|g pages:1815-21
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|u http://dx.doi.org/10.1002/jcc.21452
|3 Volltext
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