Ethyl acetate: Gas phase infrared spectra,ab initio calculation of structure and vibrational frequencies and assignment |
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| Institution: | 1. Universidad Europea de Madrid, Spain;2. Research Institute of Hospital 12 de Octubre (‘i+12’), Madrid, Spain;3. GIDFYS, European University Miguel de Cervantes, Department of Health Sciences, Valladolid, Spain;4. Facultad de Ciencias de la Salud y del Deporte, Universidad de Zaragoza, Huesca, Spain;5. Centro Nacional de Investigaciones Cardiovasculares (CNIC), Madrid, Spain;6. 2E Science, Robbio, Pavia, Italy;1. Department of Solid State Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6, Czech Republic;2. Department of Inorganic Chemistry, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6, Czech Republic;1. Department of Physics, Science Faculty, Anadolu University, Eskişehir, 26470, Turkey;2. Department of Physics, Faculty of Sciences and Arts, Piri Reis University, 34940, İstanbul, Turkey;1. Department of Emergency Medicine, University of California, San Francisco, California;2. Department of Surgery, Stanford University School of Medicine, Stanford, California;3. Department of Epidemiology and Biostatistics, University of California, San Francisco, California;4. Department of Emergency Medicine and Philip R. Lee Institute for Health Policy Studies, University of California, San Francisco, California |
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| Abstract: | Gas phase IR spectroscopic measurements of ethyl acetate are reported and the vibrational bands are assigned for the trans—trans and trans—gauche conformers. An extensive ab initio calculation has been carried out for both the conformers to obtain molecular structure, barrier heights, vibrational frequencies, force field, IR intensities and multipole moments. Theoretical calculations are of great help for assignment of the free molecule frequencies, which often show deviation from the condensed phase values. |
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