Electric Properties of Cyanoborane Isomers

Abstract

Cyanoborane isomers and their acyclic and cyclic oligomers serve as useful models for studying properties of molecules with alternating electron-rich and electron-deficient groups. Static electric properties including electronic dipole moment, polarizability, first and second hyperpolarizabilities of three stable isomeric monomers - boranylmethanenitrile, borazirene and 1-(methanylidyne)borazan-1-ium-2-ide - have been calculated at the MP2, CCSD and CCSD(T) levels using various basis sets. In addition, frequency-dependent (hyper)- polarizabilities of the most stable isomer have been evaluated via the CCSD response theory.