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Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation

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Abstract

The molecular structure, conformational behaviour, vibrational spectra and electronic (hyper)polarizabilities of tellurophene and 2,2′-bitellurophene rotamers were determined in gas by correlated ab initio and density functional theory calculations. The torsional potential for the rotation around the C2–C2′ inter-ring bond shows two minima corresponding to anti-gauche and syn-gauche structures and three maxima to planar anti and syn forms and to perpendicular conformation. The potential energy curve is rather flat over the entire 0°–180° twisting range and free rotation cannot be excluded. The IR and Raman spectra of the gauche structures are rather similar to each other, vibrational transitions being scarcely helpful for an unambiguous identification of the rotamers. The dipole moment and the first-order hyperpolarizability increase on passing from the anti-gauche to the syn-gauche conformation by a factor of five and four, respectively. The second harmonic generation nonlinear optical process can be useful to identify the 2,2′-bitellurophene rotamers. On the other hand, the electronic polarizabilities of these structures are much more closer to each other, being predicted to be within 2–13 %.

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  1. Department of Chemistry, University of Catania, viale A. Doria 6, 95125, Catania, Italy

    Andrea Alparone

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Alparone, A. Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation. Struct Chem 25, 959–968 (2014). https://doi.org/10.1007/s11224-013-0370-6

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