Comparative Approach to Interaction of Zinc Dication with Theobromine and Theophilline-A DFT Treatment
Open Access
- 19 February 2021
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
- Vol. 5 (2), 295-306
- https://doi.org/10.34198/ejcs.5221.295306
Abstract
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.Keywords
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