Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies
文摘
Spectroscopic analysis was done by experimental and DFT methods. The complete assignments of FT-IR and FT-Raman modes were proposed based on the calculated PED % values. NBO analysis was carried out and thermodynamic properties were predicted. Hyperpolarizability, HOMO, LUMO energies and Fukui functions were calculated.