Quantum chemical study of the structure of tricyclic saturated hexafluoro-1,3-butadiene dimers |
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| Authors: | K. K. Kalninsh S. G. Semenov |
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| Affiliation: | (1) Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, Russia;(2) St. Petersburg State University, St. Petersburg, Russia |
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| Abstract: | Results of a quantum-chemical study of the molecular structure of dimerization products of saturated 1,3-butadiene and hexafluoro-1,3-butadiene (tricyclo[3.3.0.02.6]octane, dodecafluorotricyclo[4.2.0.02.5]octane (I), and dodecafluorotricyclo[3.3.0.02.6]octane (II)) are presented. The calculated symmetry of the molecule of I in vacuum (C 2) differs from its symmetry in the single crystal (C b , XRD). The most stable of dimers (II) contains C-C bonds with a length of up to 1.573 Å and a four-atom cycle with angles of 82.3°. |
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| Keywords: | equilibrium structure B3LYP/6-311G** tricyclo-C8F12 |
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