Analysis of caffeic acid a phenolic derived with well known antioxidant properties, was carried out by ab initio calculations, at the density functional theory (DFT) level. A complete geometry optimization was carried out for caffeic acid, in order to obtain the geometries and relative energies of the molecule.DFT calculations were performed at the B3LYP, B1LYP, B3P86, B3PW91, LSDA and HF methods With STO-3G, 3-21G* and 6-31G* basis set on the caffeic acid compound with Gaussian 09 program. The adsorption thermodynamic parameters (ΔG0, ΔH0, ΔE0, Δzero-point energy and S0) were calculated which showed an endothermic adsorption process. Calculated are accomplished at 298 K. The structures, energetic and thermodynamic properties will be discussed.

Caffeic acid, Ab initio calculations, Density functional theory, Thermodynamic parameters

Analysis of caffeic acid a phenolic derived with well known antioxidant properties, was carried out by ab initio calculations, at the density functional theory (DFT) level. A complete geometry optimization was carried out for caffeic acid, in order to obtain the geometries and relative energies of the molecule.DFT calculations were performed at the B3LYP, B1LYP, B3P86, B3PW91, LSDA and HF methods With STO-3G, 3-21G* and 6-31G* basis set on the caffeic acid compound with Gaussian 09 program. The adsorption thermodynamic parameters (ΔG0, ΔH0, ΔE0, Δzero-point energy and S0) were calculated which showed an endothermic adsorption process. Calculated are accomplished at 298 K. The structures, energetic and thermodynamic properties will be discussed.

Masoumeh Rajati Qazvini, Leila Pishkar and Dariush Robati (2016). Theoretical study of structure thermodynamic properties Caffeic acid as powerful antioxidants , Biological Forum – An International Journal 8(1): 101-107.