Abstract
The (3N-6) vibration frequencies and IR-absorption intensities of [6] Cyclacene (zig zag) molecule were calculated applying Density Functional Theory (DFT) of the type (B3LYP) and a Gaussian basis (6-311G) as well as the semiemperical PM3 method. Comparison of the results showed that similar to the polyaromatic hydrocarbons, the following relations hold:νsym.CH str. > νasym. CH str. and, νsym. CC str. > ν asym. CC str. i. e., νsym. CC str. (axial.) > νasym. CC str. (axial) > νasym. CC str. (circumferential) where axial are the vertical C-C bonds (annular bonds) in the rings and circumferential are the outer ring bonds. No νsym. for the circumferential CC bonds are detected. 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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