Abstract
A study is performed of IR absorption and Raman spectra of methyl 6-methoxy-2,3,4,9-tetrahydro-1H-1,4-ethanocarbazole-3-carboxylate. Optimized structures and the harmonic force fields of stable conformers are calculated using the density functional theory (the B3LYP, M062X, and BVP86 functionals combined with basis sets of different completeness). A detailed explanation of the spectra is proposed based on calculations, and the characteristic frequencies of the most stable forms of a given compound are identified. The theoretical spectra are analyzed relative to experimental data.
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This work was financially supported by the Russian Foundation for Basic Research, project no. 18-33-00826.
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Translated by A. Tulyabaev
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Davydova, I.B., Senyavin, V.M., Zefirova, O.N. et al. Vibrational Spectra and Stable Conformations of Methyl 6-Methoxy-2,3,4,9-Tetrahydro-1H-1,4-Ethanocarbazole-3-Carboxylate. Russ. J. Phys. Chem. 94, 2255–2264 (2020). https://doi.org/10.1134/S0036024420110047
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DOI: https://doi.org/10.1134/S0036024420110047