Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy
Autor: | L. V. Khristenko, Anna L. Vilkova, Boris V. Lokshin, Igor F. Shishkov, Vladimir M. Senyavin |
---|---|
Rok vydání: | 2013 |
Předmět: | |
Zdroj: | Structural Chemistry. 24:775-787 |
ISSN: | 1572-9001 1040-0400 |
Popis: | The IR spectra of o- and m-F-C6H4OCF3 in the gas, liquid, and solid (glass and crystal) phases were analyzed along with the Raman spectra of these compounds in the liquid and solid (glass and crystal) phases. This investigation includes both experimental and theoretical studies of the spectra. Vibrational frequencies and normal modes for all possible stable conformers of m- and o-fluoro(trifluoromethoxy)benzene were calculated using B3LYP/cc-pVTZ harmonic quantum-chemical force fields. It was found that m-F-C6H4OCF3 exists as a mixture of the orthogonal and two planar conformers in the gas, liquid, and amorphous solid (glass) phases and as one orthogonal conformer in the crystal state, while o-F-C6H4OCF3 exhibits only one orthogonal conformer in every phase. |
Databáze: | OpenAIRE |
Externí odkaz: |