Studies on molecular structure, UV-visible and HOMO-LUMO analyses of coumarin dye using DFT computational methods Available to Purchase

The UV-Visible spectra of coumarin dye, 4-((5-amino-1, 3, 4-thiadiazol-2-ylthio) methyl)-2H-enzo[h]chromen-2-one (4ATMC) has been studied using computational methods in alcohols for optimized geometry. The spectra have been obtained at B3LYP/6-311G +(d, p) basis set for TD-DFT method, for ZINDO and CIS methods basis set is not required. The ground sate dipole moment (μ_g) obtained from DFT method, where as excited state dipole moment (μ_e) from TD-DFT, ZINDO and CIS methods. It has been observed that the ground state dipole moment is higher than the excited state dipole moment. The HOMO-LUMO Surfaces with counter map also have been studied in gas phase and Butanol.