Carbon-carbon bond lengths and C=C vibrational frequencies are reported for the linear, all-trans unsubstituted C2nH2n+2 (n=2-15), methyl capped C2nH2nMe2 (n=2-13), and tert-butyl capped C2nH2n(tert-butyl)2 (n=2-5) polyenes (C2h) calculated at the B3LYP/6-311++G(d,p) level. The C=C/C-C bond length alternation remains evident at this level for the unsubstituted and methyl capped polyenes as the chain length increases; the center-most difference in the length of the C-C/C=C bonds is ~0.06 Å for C30H32 and C26H26Me2. The Ag, in-phase, harmonic C=C Raman frequency for the unsubstituted polyenes decreases from 1699.2 cm-1 (n = 2) to 1528.9 cm-1 (n=15); the anharmonic frequency decreases from 1651.5 cm-1 (n = 2) to 1547.7 cm-1 (n = 8). The harmonic C=C frequency for the methyl capped polyenes decreases from 1717.9 cm-1 (n = 2) to 1539.6 cm- 1 (n= 13), and the anharmonic C=C frequency decreases from 1675.0 cm-1 (n = 2) to 1562.8 cm-1 (n = 7).
Recommended CitationDe Maré, George R.; Rao, Niny Z.; and Block, Charles W., "The Structure and C=C Vibrational Frequencies of the all- trans Polyenes C2nH2n+2(n=2-15), C2nH2n(Me)2(n=2-13), and C2nH2n(tert-Butyl)2(n=2-5): Computational Results" (2017). Department of Biochemistry and Molecular Biology Faculty Papers. Paper 126.
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