- All Journals
- Al-Qadisiyah University
- Basrah University
- Kirkuk University
- Mosul University
- The Iraqi Borad for Medical Specialization
- University of Anbar
- University of Technology
- Al Mustafa University
- Al-Zahraa University for Women
- Alnoor University
- Kunooz University
- Misan University
- Ninevah University
- Tikrit University
- University of Al-Hamdaniya
- University of Kerbala
Theoretical Study of Electronic Properties and Spectral Properties for Coumarone and Derivatives molecules | ||
| journal of kerbala university | ||
| Article 1, Volume 11, Issue 4, 2015, Pages 54-62 PDF (0 K) | ||
| Author | ||
| Rajaa Khedir Al-Yasari | ||
| Abstract | ||
| 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. | ||
| Keywords | ||
| DFT calculation; Electronic properties; IR spectra; Raman and UV; VIS spectrum; coumarin | ||
|
Statistics Article View: 200 PDF Download: 169 |
||