TY - JOUR

T1 - Quantum chemical study of the structure of tricyclic saturated hexafluoro-1,3-butadiene dimers

AU - Kalnin'sh, K.K.

AU - Semenov , S.G.

PY - 2008/11

Y1 - 2008/11

N2 - 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[4.2.0.0 2.5]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°.

AB - 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[4.2.0.0 2.5]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°.

KW - B3LYP/6-311G

KW - Equilibrium structure

KW - Tricyclo-C F

UR - http://www.scopus.com/inward/record.url?scp=59549087762&partnerID=8YFLogxK

U2 - 10.1007/s10947-008-0186-1

DO - 10.1007/s10947-008-0186-1

M3 - Article

AN - SCOPUS:59549087762

VL - 49

SP - 1108

EP - 1110

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 6

ER -