COMPARISION STUDY OF VIBRATION FREQUENCIES WITH BOND ORDERS OF CH AND CC BONDS IN CORONENE AND IT'S POSITIVE AND NEGATIVE RADICAL IONS USING QUANTUM MECHANICAL CALCULATIONS | ||
| Journal of University of Anbar for Pure Science | ||
| Article 14, Volume 5, Issue 1, April 2011, Pages 44-60 PDF (925.26 K) | ||
| Document Type: Research Paper | ||
| DOI: 10.37652/juaps.2011.15457 | ||
| Authors | ||
| MUTHANA SHANSHAL; MANAL AL-DELEIMY; REHAB M. KUBBA | ||
| Baghdad University - College of Science | ||
| Abstract | ||
| Vibration frequencies, IR absorption intensities and normal coordinates of the Coronene radical cation and anion were calculated applying the semiemperical methods MINDO/3 and PM3, and quantum mechanical method (DFT (B3LYP/6-311G)). The results allowed proper assignments for the frequencies of the experimentally known, radical cation vibrations. They provided preestimation of the radical anion frequencies. Comparison is done for the frequencies of the ions with those of the neutral Coronene molecule. It was found that the C-H stretching frequencies are directly related to the carbon -electron densities of the relevant atoms. This is not true for the change in the CC stretching frequencies, which seem to be due to the change in symmetry from D6h for the neutral molecule to D2h for its positive and negative radical ions | ||
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