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CALCULATED VIBRATION FREQUENCIES AND IR ABSORPTION INTENSITIES OF [6] CYCLACENE (CHIRAL) MOLECULE | ||
| Journal of University of Anbar for Pure Science | ||
| Article 13, Volume 5, Issue 2, 2011, Pages 49-63 PDF (483 K) | ||
| DOI: 10.37652/juaps.2011.15271 | ||
| Author | ||
| REHAB M. KUBBA | ||
| Abstract | ||
| ABSTRACT.:Density Functional Theory (DFT) of the type (B3LYP) and a Gaussian basis (6-311G) was applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the ([6] Cyclacene (Chiral), with (D3d) symmetry) molecule. Comparison of the results showed that for the C-H stretching vibrations the sym. modes show higher frequency values than the asym. And the inverse for C-C stretching vibrations. As for the CH and CC deformation the asym. vibrations where of lower frequency values than the sym.; sym.CH str. > asym. CH str. sym CC str. < asym. CC str. C=C str. (circum.) > C--C str. (axial.) > C-C str. (circum.) And,sym. δCH > asym. δCH sym. CH < asym. CH δCH (rocking) > δCH (scissoring) CH (twisting) > CH (wagging) Where axial are the vertical C-C bonds (annular bonds) in the rings and circumferential are the outer ring bonds. The results include the assignment of all puckering, breathing and clock-anticlockwise bending vibrations. Also calculations and studying the distribution of electronic density on the atoms of the molecule. They allow a comparative view of the charge density at the carbon atoms too | ||
| Keywords | ||
| Chiral | ||
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