Keywords : DFT calculation
Theoretical Study of Electronic Properties and Spectral Properties for Coumarone and Derivatives molecules
journal of kerbala university,
Volume 11, Issue 4, Pages 54-62
Density functional theory (DFT), using the B3LYP(Lee-Yang-Parr) with the 6-31Gbasis set was utilized to study the effect of different substitution sites on the molecular properties of the Coumarin , Umbelliferone and Coumarin 522 or (C14H12NO2F3)molecules. the optimization structure, electronic properties such as energy gap (Eg), electron affinity(EA) , symmetry , ionization potential(IP), dipole moment(µ), IR spectra, Raman spectrum and UV-VIS spectra. This properties are coumputed by using Gaussian09 program and Gaussian view 5.08 program using (DFT) method, except UV-VIS computed by using TD-DFT method.