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

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

Abstract

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).