Theoretical calculations using density functional theory (DFT) both on semi
empirical and Ab initio levels have been carried out for pyrromethene laser
dye and related compounds (PM-chromophore, PM-4m, PM 546, PM650 PM
567 and PM597). We carried o
ut theoretical calculations using DFT, AM1, TDDFT
and CIS on ground and excited states for the selected laser dye materials,
we obtained the optimized geometry of the molecules, UV, IR spectrum, and
the transition between the ground S0 and the first excited S1 states exclusively,
the HOMO and LUMO states and other properties.
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.
