J. Derissen
May 1, 1977
Citations
0
Influential Citations
8
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of fumaric acid was studied by means of gas electron diffraction at 260° C. The molecular parameters and their standard deviations obtained for a C 2h model are ( r a distances in A, angles in degrees): CO: 1.202(0.002), C-O: 1.341(0.006), C-C: 1.486(0.004), CC: 1.356(0.016). C-C-O: 112.1(1.0), C-CO: 124.4(1.1), C-CC: 121.8(1.2). From the available data on carboxylic acids the weighted average deformation of the structure of a carboxylic group on crystallization was determined; a significant expansion of the O-H bond (0.040 A ), the CO bond (0.010 A ) and the C-C-O bond angle (1.5° ) and a shrinkage of the C-O bond (0.041 A ), the C α -C bond (0.012 A ) and the C-CO bond angle (2.0° ) was found. The energy for these deformations was estimated to be 1.8 kcal mol −1 .