Comparative Approach to Interaction of Zinc Dication with Theobromine and Theophilline-A DFT Treatment
Keyword(s):
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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Keyword(s):
2004 ◽
Vol 120
(17)
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pp. 7971-7975
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2006 ◽
Vol 27
(13)
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pp. 1571-1576
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2020 ◽