Optimized geometry, spectroscopic characterization and nonlinear optical properties of carbazole picrate: a density functional theory study

Abstract

The molecular modeling of carbazole picrate (CP) was carried out by using B3LYP and HSEH1PBE levels of density functional theory and 6-311++G(d,p) basis set by means of Gaussian 09 revision D.01 program. These methods have been used to determine the optimized molecular geometries, vibrational frequencies, electronic transitions and bonding features of the title compound. The computed small energy gap between HOMO and LUMO energies shows that the charge transfer occurs within the investigated compound. Additionally, the intensive interactions characterized by high stabilization energies were the powerful indicators of intra- and intermolecular charge transfer interactions. The obtained molecular dipole moment polarizability indicates that CP exhibits considerable nonlinear optical characteristic. The theoretical structural parameters such as bond lengths and bond angles are in a good agreement with the experimental values of the title compound. Additionally, the hydrogen bonding interactions were visualized via molecular electrostatic potential surface.