Abstract
Complete geometry optimizations of trans, Trans, trans, Trans, trans-, gauche, Trans, trans, Trans, trans-, trans, Trans, trans, Cis, trans-, and gauche, Trans, trans, Cis, trans-octa-1,3,5,7-te-traenes were carried out at the RHF/6-31G level. Characteristic changes in the geometry are found in going from the planar conformers of octatetraene to the corresponding higher-energy stable forms. The harmonic force constants were computed for the above conformers at the RHF/6-31G//RHF/6-31G level using analytical second derivatives. The computed force fields of these four molecules were then corrected using empirical scale factors transferred fromtrans-buta-1,3-diene. To account for the vibronic coupling effect, which may be a characteristic of oligoenes, a special scale factor was introduced for the two internal coordinates which correspond to stretching the central C=C double bonds. A complete assignment of the experimental spectra oft, T, t, T, t-octatetraene is also given.
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On leave from Laboratory of Molecular Spectroscopy, Department of Chemistry, Moscow State University, Moscow 119899, U.S.S.R.
Preliminary results were reported at the Thirteenth Austin Symposium on Molecular Structure, Austin, TX, USA March 12–14, 1990, S 5, p. 91. and at the Second World Congress of the Theoretical Organic Chemists, Toronto, Canada July 8–14, 1990, BP-35 (Canada).
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Panchenko, Y.N., Bock, C.W. Octa-1,3,5,7-tetraene: Ab initio geometries and vibrational spectra of some stable structures. Struct Chem 3, 27–35 (1992). https://doi.org/10.1007/BF00671977
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DOI: https://doi.org/10.1007/BF00671977