Structure and internal rotation in 3-phenylthiophene using NMR spectra of liquid-crystalline solutions |
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| Affiliation: | 1. Laboratório de Materiais Inorgânicos – Universidade Federal de Santa Maria, 97105-900 Santa Maria, RS, Brazil;2. Departamento de Física, Universidade Federal de Santa Maria, 97105-900 Santa Maria, RS, Brazil;3. Freie Universität Berlin, Institute of Chemistry and Biochemistry, Fabeckstr. 34-36, D-14195 Berlin, Germany;1. Department of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India;2. Department of Chemistry, Dr. Shakuntala Misra National Rehabilitation University Lucknow, Uttar Pradesh 226017, India;3. Physical Sciences Division, Institute of Advanced Study in Science & Technology, Paschim Boragaon, Guwahati 781035, Assam, India;4. Department of Chemistry, Howard University, Washington DC 20059, USA;1. Faculty of Chemistry, Center for Nanointegration (CENIDE), University of Duisburg-Essen, Universitätsstr. 5-7, 45117 Essen, Germany;2. Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 573, 53210 Pardubice, Czechia;1. School of Mathematics and Computer Science, Gannan Normal University, Ganzhou 341000 Jiangxi, China;2. Department of Computer Science and Technology, Tongji University, 201804 Shanghai, China;3. School of Software, East China Jiaotong University, Nanchang 330013, Jiangxi, China;4. School of Computer Engineering, Jiangsu University of Technology, Changzhou 213015, Jiangsu, China |
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| Abstract: | The NMR spectra of 3-phenylthiophene as solute in liquid-crystal solvents were analyzed and the direct couplings constants, Dij obtained were used to test different models of the potential energy function V(φ) for intramolecular rotation of the phenyl and thiophene units. The data are consistent with a V(φ) having a minimum at about 24°. The LCNMR technique is highly discriminant among different models of V(φ) provided that enough Dij couplings are available. Ab initio calculations are also reported. |
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