- 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
DFT Study on the Three member Ring molecules (Thiirene , Seleniriene, tellurirene, and Poloniriene) | ||
| Iraqi National Journal Of Chemistry | ||
| Article 1, Volume 0, Issue 43, 2014, Pages 310-318 | ||
| Author | ||
| J.H. Ali | ||
| Abstract | ||
| Abstract Density functional theory calculations have been performed to get the optimized geometries and vibrational spectra (3N-6=9 fundamental frequencies along with their assignments and the corresponding IR absorption intensities) for the four three-member ring molecules (Thiirene , Seleniriene, tellurirene, and Poloniriene).It was shown that each one of the molecules belongs to Cs symmetry point group. The poloniriene has the higher values for C-X bond length, CCX bond angle, entropy, and the lower values for the CXC bond angle, dipole moment , reactivity , ring strain energy. Further more, some data on the bond dissociation energies, thermodynamics functions , UV/Visible transitions and the ring strain energy were also, reported. | ||
| Keywords | ||
| DFT calculation; thiirene; seleniriene; tellurirene; and poloniriene | ||
|
Statistics Article View: 143 PDF Download: 21 |
||