Year 2019, Volume 6 , Issue 1, Pages 90 - 97 2019-03-16

Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties

Aslı Öztürk Kiraz [1]

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.

Theobromine, antioxidant, HOMO-LUMO
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Primary Language en
Subjects Biophysics
Published Date March
Journal Section Articles

Orcid: 0000-0001-9837-0779
Author: Aslı Öztürk Kiraz (Primary Author)
Country: Turkey


Publication Date : March 16, 2019

Bibtex @research article { ijsm504474, journal = {International Journal of Secondary Metabolite}, issn = {}, eissn = {2148-6905}, address = {Prof. Dr. İzzet KARA}, publisher = {İzzet KARA}, year = {2019}, volume = {6}, pages = {90 - 97}, doi = {10.21448/ijsm.504474}, title = {Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties}, key = {cite}, author = {Öztürk Kiraz, Aslı} }
APA Öztürk Kiraz, A . (2019). Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties. International Journal of Secondary Metabolite , 6 (1) , 90-97 . DOI: 10.21448/ijsm.504474
MLA Öztürk Kiraz, A . "Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties". International Journal of Secondary Metabolite 6 (2019 ): 90-97 <>
Chicago Öztürk Kiraz, A . "Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties". International Journal of Secondary Metabolite 6 (2019 ): 90-97
RIS TY - JOUR T1 - Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties AU - Aslı Öztürk Kiraz Y1 - 2019 PY - 2019 N1 - doi: 10.21448/ijsm.504474 DO - 10.21448/ijsm.504474 T2 - International Journal of Secondary Metabolite JF - Journal JO - JOR SP - 90 EP - 97 VL - 6 IS - 1 SN - -2148-6905 M3 - doi: 10.21448/ijsm.504474 UR - Y2 - 2019 ER -
EndNote %0 International Journal of Secondary Metabolite Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties %A Aslı Öztürk Kiraz %T Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties %D 2019 %J International Journal of Secondary Metabolite %P -2148-6905 %V 6 %N 1 %R doi: 10.21448/ijsm.504474 %U 10.21448/ijsm.504474
ISNAD Öztürk Kiraz, Aslı . "Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties". International Journal of Secondary Metabolite 6 / 1 (March 2019): 90-97 .
AMA Öztürk Kiraz A . Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties. IJSM. 2019; 6(1): 90-97.
Vancouver Öztürk Kiraz A . Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties. International Journal of Secondary Metabolite. 2019; 6(1): 97-90.