Dicarba-<i>nido-</i>undecaborates: topological analysis

Abstract

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.

Keywords

• dicarba-nido-undecaborates
• carboranes
• ab initio calculations
• full electron density
• topological analysis
• quantum theory «atoms in molecules»