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Vibrational Spectra and Stable Conformations of Methyl 6-Methoxy-2,3,4,9-Tetrahydro-1H-1,4-Ethanocarbazole-3-Carboxylate

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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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Funding

This work was financially supported by the Russian Foundation for Basic Research, project no. 18-33-00826.

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, 119991, Moscow, Russia

    I. B. Davydova, V. M. Senyavin, O. N. Zefirova & G. M. Kuramshina

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  1. I. B. Davydova
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  2. V. M. Senyavin
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  3. O. N. Zefirova
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  4. G. M. Kuramshina
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Corresponding author

Correspondence to I. B. Davydova.

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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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