A DFT Study on the Conformational Stability of Haloacetaldehydes: The Effect of Halogen Type and Position on Structure and Stability

A DFT Study on the Conformational Stability of Haloacetaldehydes: The Effect of Halogen Type and Position on Structure and Stability In this study, the conformational stability of haloacetaldehydes was investigated using density functional theory (DFT) calculations. The primary objective was to examine the impact of halogen type (fluorine, chlorine, bromine) and position on the structure and stability of different conformers of these compounds. By employing suitable theoretical levels and an extensive basis set, optimized geometries of conformers were obtained, and their relative energies were calculated. Structural analysis and DFT-derived energies revealed that the type and position of the halogen significantly influence the relative stability of conformers. Furthermore, natural bond orbital (NBO) analysis was utilized to investigate intramolecular interactions affecting conformational stability. The results of this research can contribute to a better understanding of the physicochemical properties and reactivity of haloacetaldehydes.

کلیدواژه ها:

keto-enol tautomerism ، haloacetaldehydes ، halogen substitution ، computational chemistry ، DFT ، NBO analysis ، stability ، conformational analysis ، energy calculations ، molecular modeling