STUDYING THE VIBRATION FREQUENCIES OF CORANNULENE AND IT'S POSITIVE AND NEGATIVE RADICAL IONS USING QUANTUM MECHANICAL CALCULATIONS | ||
| Journal of University of Anbar for Pure Science | ||
| Article 11, Volume 5, Issue 2, August 2011, Pages 32-48 PDF (1.14 M) | ||
| Document Type: Research Paper | ||
| DOI: 10.37652/juaps.2011.44100 | ||
| Authors | ||
| REHAB M. KUBBA* ; MANAL AL-DELEIMY; MUTHANA SHANSHAL | ||
| Baghdad University - College of Science | ||
| Abstract | ||
| The vibration frequencies, IR absorption intensities and normal coordinates of the Corannulene radical cation and anion were calculated applying the MINDO/3, PM3, (DFT (B3LYP/6- 311G)) quantum mechanical methods. The results allowed proper assignments for the frequencies of the experimentally known, radical cation vibrations. They provided pre estimation of the radical anion frequencies. Comparison is done for the frequencies of the ions with those of the neutral Corannulene molecules. | ||
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