Torsional transitions and barrier to internal rotation of 1,2-butadiene |
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| Institution: | 1. Department of Chemistry, University of Dundee, Dundee DD1 4HN, Scotland, U.K.;2. Department of Chemistry, University of South Carolina, Columbia, SC 29208, U.S.A.;1. X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia;2. Department of Engineering Chemistry, Alva’s Institute of Engineering & Technology, Mijar, Modbidri, 574225, Karnataka, India;3. Department of Physics, Dumlupinar University, Kütahya 43100, Turkey;4. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia;5. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius;6. Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, Branišovská 31, České Budějovice 370 05, Czech Republic;7. Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India;1. Key Laboratory of Inorganic-Organic Hybrid Functional Material Chemistry, Ministry of Education, Tianjin Normal University, Tianjin 300387, China;2. Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry, Tianjin Normal University, Tianjin 300387, China |
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| Abstract: | The far i.r. spectrum of 1,2-butadiene (methyl allene) has been recorded in the gas phase from 370 to 40 cm−1 with a resolution of 0.1 cm−1. The methyl torsional fundamental has been observed for the first time at 154.3 cm−1, along with some accompanying torsional hot bands. From these data the barrier to internal rotation has been calculated to be 556 cm−1 (1.59 kcal/mol). Detailed K-structure has also been observed for both A—A and E—E torsional transitions and considered in the analysis. SCF calculations have been made for the structure and energies of conformers, so that both kinetic and potential constants for internal rotation have been obtained. The a′ skeletal fundamental is observed at 201.8 cm−1 as a much stronger band than the torsional mode, and the a″ skeletal fundamental gives rise to an even stronger band at 319.8 cm−1. |
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