Comparison of reactive sites of different conjugated linoleic acid molecules by quantum chemical calculations

Abstract

In this paper, quantum chemical calculations and Gaussian 09 software were used to investigate the similarities and differences in the reactive sites of different fatty acids. The molecule structures of linoleic acid (LA) and four conjugated linoleic acid (CLA) were analyzed at the level of density functional theory. Molecular geometries and energies, frontline molecular orbitals, and surface electrostatic potentials were also analyzed. The results show sites of LA and CLA among the five fatty acids were all near the –C = C– structure and the carboxyl hydrogen atom, 9c, 11t CLA and 10t, 12c CLA were more reactive compared with 9t, 11t CLA, 10t, 12t CLA. This study can provide a theoretical basis for revealing the relationship between different structures and properties of fatty acids and also provide a guidance for the selection of fatty acids in the oil and fat industry.Practical Application: This experiment compares the differences between the reactive sites of CLA and the four CLAs at the molecular structure level, which can be used to deepen the understanding of the structure‐property relationship of different fatty acids and also provides a theoretical basis for the selection of fatty acids in the food and oil industry.