STUDYING THE VIBRATION FREQUENCIES OF CORANNULENE AND IT'S POSITIVE AND NEGATIVE RADICAL IONS USING QUANTUM MECHANICAL CALCULATIONS
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,...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
University of Anbar
2012-06-01
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| Series: | مجلة جامعة الانبار للعلوم الصرفة |
| Online Access: | https://juaps.uoanbar.edu.iq/article_44100_e295f2faed0415edc96098d2019d03d1.pdf |