CALCULATED VIBRATION FREQUENCIES AND IR ABSORPTION INTENSITIES OF [6] CYCLACENE (CHIRAL) MOLECULE
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...
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| Format: | Article |
| Language: | English |
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University of Anbar
2011-08-01
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| Series: | مجلة جامعة الانبار للعلوم الصرفة |
| Subjects: | |
| Online Access: | https://juaps.uoanbar.edu.iq/article_15271_01a93683f95d3732bccd220f6fe13627.pdf |
| Summary: | 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 |
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| ISSN: | 1991-8941 2706-6703 |