Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties

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 (DFT), at B3LYP/6-31G(d,p) level. Six different temperature 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.

Structure-Activity and Antioxidant Properties of Quercetin and Its Co2+ Chelate

“…Furthermore, we need to know the physical properties of metal complexes of flavonoids as well as chemical properties. There are five antioxidant mechanisms we have explained previously in our article (Kiraz 2019;Torreggiani et al, 2005;El Hajji et al, 2006;Leopoldini et al, 2006;Xu et al, 2007;Jurasekova et al, 2009;Dehghan et al, 2011;Dolatabadi, 2011;Zhang et al, 2011).…”

“…Proton dissociation enthalpy (PDE) with the AIP are also important parameters for the antioxidant capacity. The low value of the PDE parameter express that a single electron transfer followed by a proton transfer (SET-PT) mechanism is energetically chosen for the antioxidant activity (Kiraz, 2019). For the calculated values of PDE, the O22-H bond of the Quercetin has much more antioxidant activity than the O22-H bond of the Quercetin-Co 2+ chelate.…”