Abstract
The thioketene molecule, as well as its isomer and dimer molecules, were calculated by the HF, MP2, and DFT (B3LYP) ab initio methods. The 6-31G (d) and 6-311G (2d, p) basis sets were used. The sequence of stable isomers is refined, and vibrational spectra are calculated for three most stable structures. The assignment of some absorption bands is changed. The most stable dimers and trimers of thioketene are calculated.
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Original Russian Text Copyright © 2005 by Yu. L. Frolov, A. G. Malkina, and B. A. Trofimov
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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 1, pp. 32–37, January–February, 2005.
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Frolov, Y.L., Malkina, A.G. & Trofimov, B.A. Isomer structures of thioketene and its cyclic oligomers. Ab initio calculations. J Struct Chem 46, 28–33 (2005). https://doi.org/10.1007/s10947-006-0005-5
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DOI: https://doi.org/10.1007/s10947-006-0005-5