Abstract: Quantum chemistry parameters of ethylenedicarboxylic acids and their esters were calculated with complete neglect of differential overlap method,and the regression and correlation analyses between the antibacterial activity and molecular structure characteristics of these compounds were given.Results show that the antibacterial activity increases with the increase of hydrophobicity of molecules and decreases with the increase of intramolecular interaction force.The antibacterial bioactivity and antimetabolism are negatively correlated to the energy of lowest unoccupied molecular orbitals.The α,β-unsaturated carbonyl group structure is the antibacterial function domain of these compounds, and the active centers are located at β-carbon and oxygen in carbonyl groups.

Key words: ethylenedicarboxylic acid and ester, quantum chemistry, antibacterial activity