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:	Infrared spectroscopy Condensed Matter Physics Photochemistry Amorphous solid Crystal chemistry.chemical_compound symbols.namesake chemistry Normal mode Phase (matter) symbols Physical chemistry Physical and Theoretical Chemistry Benzene Raman spectroscopy Conformational isomerism
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:	https://explore.openaire.eu/search/publication?articleId=doi_________::fc15a9c18e22a00542e8c7f092c231a4 https://doi.org/10.1007/s11224-013-0261-x Zobrazit plný text záznamu Full text from SpringerLink