Theoretical analysis of methylxanthines

  • Debora G. Bortolini
  • Mauricio A. Ribeiro
  • Charles W. I. Haminiuk
  • Jose M. Balthazar
  • Wagner B. Lenz
  • Angelo M. . Tusset
  • Giane G. Lenzi


We investigate theoretically the main molecules of the methylxantines (caffeine, theobro- mine, theophyline, paraxanthine), by the \textit{ab initio} method with the theory of functional density (DFT), for optimization of geometry with bases $6-31G*(d, p)$ (IR) and UV-Vis (UV) spectra. These spectra allows to analyze the behavior of these molecules and their reactive orbitals (HOMO-LUMO).