Collect. Czech. Chem. Commun. 1980, 45, 984-996

Studies on rotational barriers in alkyl halogenides by means of vibrational spectroscopy

Michal Bureš and Čestmír Černý

Department of Physical Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6


A simple model describing the influence of the neighbouring molecules on the mechanism of the internal rotation in a given molecule has been proposed which allows the calculation of the barrier hindering the internal rotation in the ideal gaseous state from the temperature dependencyof the infrared spectra. To ascertain its adequacy, the kinetics of conformational transitions in seven halogenated alkanes has been investigated, and values of the activation enthalpies accompanying the internal rotation in a solution as well as the rotational barriers in the ideal gaseous state have been determined.