Features of the Conformational Dynamics of Cyclopropanoic Acid Fluoride and Cyclopropanoic Acid Chloride Molecules in the Ground Electronic StateстатьяИсследовательская статья
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Дата последнего поиска статьи во внешних источниках: 26 июня 2024 г.
Аннотация:Results are presented from a theoretical study of the structure and conformational dynamics of cyclopropanoic acid fluoride (C3H5CFO) and cyclopropanoic acid chloride (C3H5CClO) molecules.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 bending vibration of the formyl group is studied.