In this work, theoretical calculation of the ground and excited state of
coumarin compounds are performed using DFT-B3LYP and CIS methods with
6-31G basis set. IR spectrum, UV/Vis spectrum, molecular orbitals and energy
gap are calculated. We use
different solvents ethanol, methanol, water,
acetonitrile (ACN), dimethyl sulfoxide (DMSO), acetone, and dichloromethane
to compare values of UV/Vis absorption spectra. Then the calculated results are
compared with the experimental values.
