Theoretical study of selected laser dye materials

الملخص EN

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