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Title of Journal: Struct Chem

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Abbravation: Structural Chemistry

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Springer US

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DOI

10.1007/bf02171157

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1572-9001

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Conformational composition of Emphasis Type="Ital

Authors: L V Khristenko V M Senyavin B V Lokshin A L Vilkova I F Shishkov
Publish Date: 2013/04/16
Volume: 24, Issue: 3, Pages: 775-787
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Abstract

The IR spectra of o and mFC6H4OCF3 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 ofluorotrifluoromethoxybenzene were calculated using B3LYP/ccpVTZ harmonic quantumchemical force fields It was found that mFC6H4OCF3 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 oFC6H4OCF3 exhibits only one orthogonal conformer in every phase

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