Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.

Authors

Falah A-H. Mutlak, Department of Physics, College of Science, University of Baghdad, Baghdad, IraqFollow
Ali T. Mohi, Department of Physics, College of Education, Al-Mustansiriyah University, Baghdad, Iraq
Tariq J. Alwan, Department of Physics, College of Education, Al-Mustansiriyah University, Baghdad, Iraq

Abstract

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.

Keywords

DFT, TDDFT, Ionization potential, electron affinity, energy gap, and UV spectra

Article Type

Supplemental Issue

How to Cite this Article

Mutlak, Falah A-H.; Mohi, Ali T.; and Alwan, Tariq J. (2016) "Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.," Baghdad Science Journal: Vol. 13: Iss. 2, Article 41.
DOI: https://doi.org/10.21123/bsj.2016.13.2.2NCC.0143