Dicarba-nido-undecaborates: topological analysis

Dicarba-nido-undecaborates: topological analysis

Calculations of parameters of function of full electron density in molecules of dicarba-nido-undecaborates were carried out by the first order Promega method using MP2(full)/6-311++G(2d,p) level of theory. The features of electron structure of undecaborates and the relation of parameters of function...

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Veröffentlicht in:Tonkie himičeskie tehnologii (Online) 2011-12, Vol.6 (6), p.35-42
Hauptverfasser: S. P. Knyazev, E. G. Gordeev, A. Yu. Kostyukovitch, A. Yu. Shkulipa
Format: Artikel
Sprache:rus
Schlagworte:
ab initio calculations
carboranes
dicarba-nido-undecaborates
full electron density
quantum theory «atoms in molecules
topological analysis
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Zusammenfassung:Calculations of parameters of function of full electron density in molecules of dicarba-nido-undecaborates were carried out by the first order Promega method using MP2(full)/6-311++G(2d,p) level of theory. The features of electron structure of undecaborates and the relation of parameters of function of full electron density with their chemical properties were revealed.
ISSN:2410-6593
2686-7575