Comparative Approach to Interaction of Zinc Dication with Theobromine and Theophilline-A DFT Treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: theobromine, theophilline, methylxanthines, zinc dication, density functional


Two isomeric methylxanthines, theobromine and theophilline, and their Zn+2 containing composites are considered within the restrictions of density functional theory (B3LYP/ 6-31++G(d,p)). Certain quantum chemical, thermodynamic and spectral data have been harvested, compared and interpreted. The results revealed that theophilline+Zn+2 system is thermodynamically more exothermic, more favorable and electronically stable compared to the analogous system, theobromine+Zn+2.


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How to Cite
Türker, L. (2021). Comparative Approach to Interaction of Zinc Dication with Theobromine and Theophilline-A DFT Treatment. Earthline Journal of Chemical Sciences, 5(2), 295-306.