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Comparison of the Vibration Frequencies of [6] Cyclacene (Zigzag, Armchair and Chiral) Monoring Molecules | ||
| Iraqi National Journal Of Chemistry | ||
| Article 1, Volume 0, Issue 44, 2014, Pages 501-515 | ||
| Authors | ||
| Rehab M. Kubba; Huda N. AL-Ani; Muthana Shanshal | ||
| Abstract | ||
| Abstract The (3N-6) vibration frequencies and IR-absorption intensities of [6] Cyclacene (zig zag, armchair and chiral) monoring molecules were calculated applying Density Functional Theory (DFT) of the type (B3LYP) and a Gaussian basis (6-311G) method. Comparison of the results showed that, similar to the polyaromatic hydrocarbons, the following relations hold: nsym. CH str. > n asym. CH str. and, nsym. CC str. > n asym. CC str. i. e., nsym. CC str.(axial.) > nasym. CC str.(axial) > nasym. CC str.(circumferential) in the zigzag molecule, where axial are the vertical C-Ca bonds (annular bonds) in the rings and circumferential C-Cc are the outer ring bonds. The relation for the C-C str. is reversed in the armchair and the chiral molecules, since the C-Ca bonds are converted to C-Cc bonds in the armchair and chiral cyclacenes. The results include the assignment of all puckering, breathing and clock-anticlockwise bending vibrations. They allow a comparative view of the charge density at the carbon atoms too. | ||
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