1997/05/01 by Paul T. Brain, Bruce A. Smart, Heather E. Robertson +4 · 4 citations
Chemistry · #Ab initio #Ab initio quantum chemistry methods #Chemical Thermodynamics and Molecular Structure #Chemistry #Computational chemistry #Conformational isomerism #Crystallography #Diffraction #Dihedral angle #Electron diffraction #Free Radicals and Antioxidants #Hydrogen bond #Molecule #Organic chemistry #Photochemistry and Electron Transfer Studies #Physics
paper · doi:10.1021/jo962091h
openalex publication_date 1997/05/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/06/26
The molecular structure of 3,4-dimethylenehexa-1,5-diene ([4]dendralene), C(8)H(10), has been determined in the gas phase. A single conformer with C(2) symmetry, having two almost planar, anti butadiene groups orientated with a dihedral angle C(2)C(3)C(4)C(5) of 71.7(19) degrees, is detected by electron diffraction employing flexible restraints derived from ab initio computations. Other experimental structural parameters (r(alpha)/pm, angle(alpha)/ degrees ) are: C(1)=C(2) 133.4(1), C(3)=C(7) (not in main chain) 134.0(1), C(2)-C(3) 147.4(2), C(3)-C(4) 149.6(3), C(1)C(2)C(3) 124.4(3), C(2)C(3)C(4) 119.2(5), C(4)C(3)C(7) 117.6(7), and C(7)C(3)C(2)C(1) -174.8(28). Ab initio computations at the MP2/6-311G level predict that the vapor consists of ca. 90% of the conformer found experimentally, the other 10% comprising four other conformers.