Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/44740
Title: Temperature effect of the theobromine’s electronic and antioxidant properties
Authors: Öztürk Kiraz, Aslı
Keywords: Biyoloji
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.
URI: https://hdl.handle.net/11499/44740
ISSN: 2148-6905
2148-6905
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
TR Dizin İndeksli Yayınlar Koleksiyonu / TR Dizin Indexed Publications Collection

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