TBHQ及其衍生物结构和热力学性质的理论研究

Theoretical study on structure and thermodynamic properties of tertiary butyl hydroquinone and its derivatives

采用Materials Studio软件中的DMol3程序对特丁基对苯二酚(TBHQ)及衍生物二特丁基对苯二酚(DTBHQ)的几何结构和性质(振动频率、反应活性及热力学性质)进行了理论研究,得到了分子的稳定几何构型、各原子上的电荷分布、热力学性质、Fukui指数和前线分子轨道.计算结果表明:TBHQ与DTBHQ分子结构中的2个—OH是影响其抗氧化活性的主要部位和亲电反应发生的活性位点,整体表现为比较理想的稳定抗氧化性能.

The structure and thermodynamic properties of tertiary butyl hydroquinone（TBHQ） and its derivative di-tert-butylhydroquinone（DTBHQ） were studied by DMol3 program of Materials Studio.The parameters of the geometry optimization, vibration frequencies, atomic charges, thermodynamics, and Fukui functions, frontier molecular orbital have been obtained.The calculated results show that the two O—H groups are main parts of the influence of TBHQ and DTBHQ molecules asa well as active site of the electrophilic reaction. The molecules expressed the stable and ideal antioxidant on the whole structure.