Vibrational Spectra and Stable Conformations of Methyl 6-Methoxy-2,3,4,9-Tetrahydro-1H-1,4-Ethanocarbazole-3-Carboxylate
| Autor: | Vladimir M. Senyavin, G.M. Kuramshina, Olga N. Zefirova, I. B. Davydova |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Ir absorption 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Spectral line 0104 chemical sciences chemistry.chemical_compound symbols.namesake chemistry Harmonic symbols Physical chemistry Density functional theory Carboxylate Physical and Theoretical Chemistry 0210 nano-technology Raman spectroscopy Conformational isomerism Vibrational spectra |
| Zdroj: | Russian Journal of Physical Chemistry A. 94:2255-2264 |
| ISSN: | 1531-863X 0036-0244 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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