Features of the Conformational Dynamics of Cyclopropanoic Acid Fluoride and Cyclopropanoic Acid Chloride Molecules in the Ground Electronic State

In the article some results of a theoretical study of the structure and conformational dynamics of cyclopropanoic acid fluoride (C₃H₅CFO) and cyclopropanoic acid chloride (C₃H₅CClO) molecules are presented. The geometrical structure of conformers, their relative energies, barriers to internal rotation, and transition energies in the low-frequency region of the vibrational spectrum are calculated. The effect features of the potential energy surface and the behavior of kinematic factors have on the torsion frequency values is discussed. The possible kinematic interaction between the internal rotation and out-of-plane deformation vibration of the formyl group is studied.