- Tytuł:
- Experimental and Theoretical Investigation to Study the Molecular Structure, Electronic Properties, UV–Vis Spectra of Coumarin 102
- Autorzy:
-
Mohi, Ali T.
Abood, Tareq H.
Hadi, Hasan A.
Karim, Mahmood S.
Mutlik, Falah A-H.
Alwan, Tariq J. - Powiązania:
- https://bibliotekanauki.pl/articles/1178533.pdf
- Data publikacji:
- 2017
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Tematy:
-
DFT
Ionization potential
TDDFT
electron affinity
energy gap and UV spectra - Opis:
- In this work, we study the structure, electronic properties and electronic spectra of Coumarin 102 (C102) dissolved in ethanol as an experimental-theoretical investigation. 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 coumarin 102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in Ethanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, dipole moment and electrostatic potential was calculated. were calculated. We find good agreement between experimental data of UV spectrum and TDDFT excitation energies.
- Źródło:
-
World Scientific News; 2017, 70, 2; 216-229
2392-2192 - Pojawia się w:
- World Scientific News
- Dostawca treści:
- Biblioteka Nauki
Artykuł