- 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
Semi-empirical Investigation of Geometrical and Electronic Properties of Transition Metal-Phthalocyanines (metal=Co,Ni,Cu) | ||
| Diyala Journal For Pure Science | ||
| Article 1, Volume 11, Issue 1, 2015, Pages 41-57 | ||
| Authors | ||
| Issa ZainAlabdin Hassan; Moayyed N. Fat-hulla; Abdul-Hakim Sh. Mohammed | ||
| Abstract | ||
| Three transition metal-Phthalocyanines are investigated (metals= Co,Ni,Cu) using semi-empirical methods. PM3 and ZINDO/S have been used because they maintain transition metal parameters. PM3 has been used for geometrical optimizations, while ZINDO/S has been used for single point calculations to predict the electronic energy states. The last one is showed better results for single point calculations while the former was better for geometrical optimizations. The symmetries reached were D4hforCuPc while it was D2h for CoPc and NiPc. The obtained bond lengths compared with reported experimental and more sophisticated theoretical methods values. The results were in good agreement. The obtained molecular orbital energies were of reasonable accuracies. Nevertheless, these methods are much faster when compared with expensive Ab-initio methods that need high performance expensive computers. Three dimensional plotting of electronic charge distributions and electrostatic potential isosurfaces have been plotted as well. | ||
|
Statistics Article View: 37 PDF Download: 5 |
||