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Conformational Structure of Molecules with Weakly Hindered Internal Rotation

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Abstract

The torsion potentials of divinylacetylene (1) and 1,4-dichlorobutyne (2) were calculated by the HF/6-31G* method. It is found that the barrier of internal rotation is 164 cm -1 for 1 and 214 and 29 cm -1 for the cis- and trans-conformations of 2, respectively. The energies and the wave functions of the torsion states were calculated by solving the Schrödinger equation. The distribution of molecules 1 and 2 over torsion angle was determined at different temperatures.

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  1. Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Russia

    A. V. Knizhnik & Yu. L. Frolov

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  1. A. V. Knizhnik
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  2. Yu. L. Frolov
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Knizhnik, A.V., Frolov, Y.L. Conformational Structure of Molecules with Weakly Hindered Internal Rotation. Journal of Structural Chemistry 43, 41–46 (2002). https://doi.org/10.1023/A:1016013630594

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