Infrared and Raman spectra,conformational stability,barriers to internal rotation,ab initio calculations and vibrational assignment of ethyl methyl selenide |
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| Affiliation: | 1. Federal Institute of Parana, R. João XXIII, 600, Judith, Londrina, PR CEP 86060-370, Brazil;2. State University of Londrina, Physics Department – LARPE, Lab. Rod. Celso Garcia Cid, PR 445, km 380, 86057-970 Londrina, PR, Brazil;3. State University of Londrina, Chemistry Department – LPAC, Lab. Rod. Celso Garcia Cid, PR 445, km 380, 86057-970 Londrina, PR, Brazil;4. Central European Institute of Technology, Brno University of Technology, Purkyňova 123, CZ-61200 Brno, Czech Republic;5. Pitágoras Unopar University, Londrina, PR, Brazil;1. School of Materials Science and Engineering, Nanchang University, Nanchang 330031, PR China;2. School of Materials Science and Engineering, Jiangsu University of Science and Technology, Jiangsu 212003, PR China;1. Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-900, Brazil;2. Wolverhampton School of Sciences, University of Wolverhampton, Wolverhampton, WV1 1LY, UK;3. Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais, Brazil;4. School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia;5. Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, 28040 Madrid, Spain;6. Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas (CSIC), Serrano 113-bis, 28006 Madrid, Spain;1. Division of Plastic Surgery, University of Southern California – Keck School of Medicine, Los Angeles, CA;2. Howard University College of Medicine, Washington, DC;3. Department of Orthopaedic Surgery, Shriners for Children Medical Center, Pasadena, CA;4. Department of Orthopaedic Surgery, University of Maryland School of Medicine, Timonium, MD |
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| Abstract: | The Raman spectra (3200–10 cm−1) of ethyl methyl selenide in the gas, liquid and solid phases and the infrared spectra (3200–30 cm−1) of the gas and solid have been recorded. Qualitative depolarization ratios have been obtained for the lines in the Raman spectrum of the liquid. By a variable temperature Raman study of the liquid, it has been determined that the gauche conformer is more stable than the trans rotamer by 158±16 cm−1 (452±46 cal mol−1), and the gauche conformer is the rotamer present in the solid. A complete vibrational assignment for the gauche conformer is presented. All of these data are compared to the corresponding quantities obtained from ab initio Hartree—Fock gradient calculations employing the STO-3G* and 4–31G*/MIDI-4* basis sets. Complete equilibrium geometries have been calculated for both rotamers and the results are discussed and compared with the corresponding quantities for some similar molecules. |
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