UV-Visible Spectra, HOMO-LUMO Studies on Indole Derivative CBTC Using Gaussian Software

Abstract

In the present work, spectral and structural properties of indole derivative, 3-chloro-N1-(diethylamino) benzylidene) benzo[-b] thiophene-2-carbohydrazide -(CBTC) is carried out. Semiempirical method and PM6 basis set have been used to study optimized geometry. The UV-Visible spectra in Methanol was obtained using TD-DFT method at 6-31+G (d, p) basis set. The parameters such as wavelength, oscillator strength, and excited state energies have been obtained from UV-Visible spectra. The ground state dipole moment was found to be 5.095 Debye. The HOMO-LUMO energy gap is found to be -0.031 eV and chemical hardness is found to be 0.016 eV.