Open AccessDensity functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
Author(s) -
Baghdad Science Journal
Publication year - 2016
Publication title -
mağallaẗ baġdād li-l-ʿulūm
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.167
H-Index - 6
eISSN - 2411-7986
pISSN - 2078-8665
DOI - 10.21123/bsj.13.2.143-152
Subject(s) - time dependent density functional theory , density functional theory , ionization energy , excited state , basis set , homo/lumo , chemistry , dipole , hybrid functional , electronic structure , molecular physics , ionization , computational chemistry , materials science , atomic physics , physics , molecule , organic chemistry , ion
The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.