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Journal of Structural Chemistry

2008 year, number 6

QUANTUM CHEMICAL STUDY OF THE STRUCTURE OF TRICYCLIC SATURATED HEXAFLUORO-1,3-BUTADIENE DIMERS

K. K. Kalninsh, S. G. Semenov
Keywords: equilibrium structure, B3LYP/6-311G**, tricyclo-C8F12
Pages: 1147-1149

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 (C2) differs from its symmetry in the single crystal (Ci, 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°.