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

Main Article Content

Falah A-H. Mutlak
Ali T. Mohi
Tariq J. Alwan

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.

Article Details

How to Cite
1.
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102. Baghdad Sci.J [Internet]. 2016 Jun. 5 [cited 2024 Mar. 28];13(2.2NCC):0143. Available from: https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2760
Section
article

How to Cite

1.
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102. Baghdad Sci.J [Internet]. 2016 Jun. 5 [cited 2024 Mar. 28];13(2.2NCC):0143. Available from: https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2760

Similar Articles

You may also start an advanced similarity search for this article.