S. Schel
Apr 1, 1985
Citations
0
Influential Citations
8
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract According to two different molecular mechanics calculations each of the five distinct conformers of 4-chloro-butene and 4-bromo-1-butene must be considered at room temperature. All conformational energy differences were calculated to be less than 7 kJ mole −1 . A study of the gas-phase electron diffraction data showed that the most abundant form is the one with a gauche carbon skeleton and an anti halogen atom. This form contributes ca. 40% to the conformational mixture, while the two forms with a planar arrangement of all the carbon atoms comprise less than 15% together. The experimental data also show the presence of two forms having both the carbon skeleton and the chlorine atom in the gauche position. For the main conformer the results from a normal coordinate calculation are presented.