Hyperpolarizability of 6-vertex carboranes quantum chemical study

Abstract

Structure and molecular rst hyperpolarizability ( ) of nitro-amino-substituted 6-vertex 1,6-carboranes are investigated by means of DFT calculations. The results obtained have revealed that the relative orientation of substituents with respect to the carborane cage in®uences bond lengths distribution in the cage, which leads to signi cant changes in the values of hyperpolarizabilities. Calculations with di¬erent basis sets have demonstrated that the value of is not signi cantly a¬ected by the choice of basis set. The calculated data shows that hyperpolarizability of carborane molecules substituted for carbon atoms is lower than when substituted for boron atoms. For latter molecule, the value of is of the same order as that of para-nitroaniline molecule.