K. Hagen
Apr 1, 1985
Citations
0
Influential Citations
4
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure and conformstational composition of fumaryl chloride, C=CCl-CH=CH-CCl=O, have been determined by gas-phase electron diffraction at 338 and 480 K. The molecules are mixture of three different conformers, anti-anti, anti-syn and syn-syn . Approximate values for the relative energies and entropies for these three forms are 0, 0.6 and 0.7 kcal mol −1 , and 0, 0.7 and 0.9 cal mol −1 K −1 . Assuming the three conformers have the same geometry except for the C=CC=O torsion angles, bond distance ( r a ) and valence angle ( L a ) values are: r(CH) = 1.089(25) A, r(C=O) = 1.191(2) A, r(C=C) = 1.334(5) A, r(CC) = 1.488(3) A, r(CCl) = 1.783(2) A, LC=CH = 116.2° (assumed), LCC=C = 125.2(6) c , LCC=O = 125.5(4)° and LCCCl = 114.6(3)°. These values are weighted averages of the results from three experiments. The estimated uncertainties are 2δ.