QUANTUM CHEMICAL STUDY of the STRUCTURE of TRICYCLIC SATURATED HEXAFLUORO-1,3-BUTADIENE DIMERS
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°.