THEORETICAL INVESTIGATION OF MOLECULAR STRUCTURE, HOMOLUMO, HYPERPOLARIZABILITY, NBO ANALYSIS AND DENSITY OF STATES CALCULATION OF BUTENAFINE

Molecular geometry vibrational wave number of butenafine was investigated using HartreeFock and DFT method with HF and B3LYP/6-31+G(d,p) basis set. The potential energy distribution of the vibrational wave number is found to be in good agreement with experimental values. A detailed NBO analysis of butenafine was done with B3LYP method. U-V visible absorption spectra of the titled molecule is calculated by PCM model using water as solvent. The U-V visible spectra of the titled molecule dissolved in water were recorded in the range of 200-900 nm. The calculated values of U-V spectra are the most reproduced experimental data. The density of states, Homo-lumo and electrostatic potentials were calculated and analyzed. The dipole moment and hyperpolarizability result shows the butenafine has non linear optical properties. The natural bonding analysis was calculated by HF and B3LYP method.