Vibrational analyses and barriers to internal rotation of CH3CCl2F and CH3CHClF |
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| Affiliation: | 1. Kazan State Architect and Civil Engineering University, 1 Zelenaya, 420043 Kazan, Russia;2. A.E. Arbuzov Institute of Organic and Physical Chemistry, RAS, 8 Arbuzov Str., 420088 Kazan, Russia;1. Belarusian State University, Minsk, Belarus;2. National Taras Shevchenko University, Kyiv, Ukraine;3. Vilnius University, Vilnius, Lithuania;1. Department of Chemistry, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112, United States;2. Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112, United States;3. Department of Biomedical Informatics, University of Utah, 421 Wakara, Salt Lake City, UT 84108, United States;4. Departamento de and Ifiba (CONICET) (1428), Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina;1. Fuel Cell Cutting-Edge Research Center (FC-Cubic), Technology Research Association, AIST Tokyo Waterfront Main Bldg, 2-3-26 Aomi, Koto-ku, Tokyo 135-0064, Japan;2. Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), Midorigaoka, Ikeda, Osaka 563-8577, Japan |
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| Abstract: | The i.r. spectra of gaseous and solid CH3CCl2F and CH3CHClF have been recorded from 140 to 4000 cm−1. The corresponding Raman spectra of the liquids have also been recorded and depolarization values have been measured for the CH3CCl2F molecule. Also the Raman spectrum of gaseous CH3CHClF has been recorded. All spectra have been interpreted in detail and the 18 normal vibrations of both molecules have been characterized. Hot bands of the internal torsional mode for CH3CCl2F were observed at 248(2 ← 1) and 232 cm−1 (3 ← 2) in the far-i.r. spectrum of the gas. These frequencies are in good agreement with those calculated using the 4·42 kcal/mole barrier obtained in an earlier Raman study. The internal torsional mode for CH3CHClF was observed at 261 cm−1 in the spectra of the solid and the three-fold periodic barrier was calculated to be 4·38 kcal/mole. The barriers are compared in a series of chloro, fluoro and bromo substituted ethane derivatives. |
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