Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties

Authors : Aslı ÖZTÜRK KİRAZ

Pages : 90-97

Doi:10.21448/ijsm.504474

View : 8 | Download : 8

Publication Date : 2019-03-16

Article Type : Research Paper

Abstract :Theobromine exists in cocoa, which has an antioxidant ingredient. It is also affect our nervous system. For this reason, it’s very important to know the properties of the theobromine. Theobromine is an experimentally studied molecule in the health and pharmaceutical fields. However, there are not many studies on theobromine properties in the theoretical field. Here, we show how theobromine electronic and antioxidant properties change with temperature theoretically. The calculations, were done by using Density Functional Theory insert ignore into journalissuearticles values(DFT);, at B3LYP/6-31Ginsert ignore into journalissuearticles values(d,p); level. Six different temperature values insert ignore into journalissuearticles values(263.15 K, 273.15 K, 288.15 K, 298.15 K, 318.15 K, 328.15 K); were taken into account. Our results presented that the electronic structure of the theobromine didn’t change while the antioxidant properties were changed. Theobromine indicated the most antioxidant property at 263.15 K. Therefore, this situation should be taken into consideration in order to benefit more from the antioxidant properties of theobromine in the field of health and pharmaceuticals.
Keywords : Theobromine, Antioxidant, Electronic Properties