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Stancho Stanchev, Javor Mitkov, Maya Georgieva and Alexander Zlatkov DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines International Journal of Quantum Chemistry 113

Article first published online: 28 AUG 2012 | DOI: 10.1002/qua.24320

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Purine alkaloids, such as caffeine, theophylline, theobromine, and methyluric acid, are known central nervous system stimulants. Nine newly synthesized trimethylxanthines of this class are compared in this study, and their characteristic spectral fingerprints are identified using density functional theory.

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