Theoretical analysis on structural, spectroscopic, and electronic properties of some 2-aminobenzimidazole complexes by using PBE1PBE, B3LYP, and HF methods

Abstract

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values of ABZ-TNB [ABZ-TNB: 2-aminobenzimidazole-trinitrobenzene] and ABZ-PA [ABZ-PA: 2-aminobenzimidazole-picric acid] in the ground state were calculated by using density functionals (B3LYP and PBE1PBE) and Hartree-Fock (HF) methods with the 6-31 ++ G(d,p) basis set. Furthermore, the electronic spectrum of title complexes was calculated with the time dependent DFT levels (TD-PBE1PBE and TD-B3LYP) and HF (TD-HF) method starting from the ground state geometry optimized in the gas phase. A detailed assignment of vibrational spectra was made on the basis of the calculated potential energy distribution (PED). Total static dipole moment (mu), the mean polarizability (aOE (c) I +/- aOE(a)), the anisotropy of the polarizability (Delta alpha), the mean first-order hyperpolarizability (aOE (c) I(2)aOE(a)), highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, chemical hardness (eta) and electronegativity (chi) of ABZ-TNB and ABZ-PA complexes were also investigated with quantum chemical calculations. Additionally, data obtained from quantum chemical calculations were compared with the experimental ones.