Borepine: A Density Functional Approach toward Structural Features and Properties

Abstract

The structure and properties of borepine and substituted borepines have been studied theoretically at the B3LYP/6-311++G(d,p) level. The calculations include the frontier orbitals, vibrational analysis, optical properties, electronic spectrum analysis, aromaticity and thermodynamic. The effects of the substituent groups on the structure, electronic properties, ionization potential (IP), electron affinity (EA), and reorganization energy has been studied. Aromaticity of molecules has been explored based on NICS values and delocalization index. The NICS values indicated increasing of aromaticity in electron withdrawing substituents.