Open access
Aug 2026
Theoretical Analysis of Electronic, Vibrational Properties, and Noncovalent Interactions in Methylxanthines: Monomers to Antiparallel Dimers
This study provides a comprehensive characterization of methylxanthines in monomeric and antiparallel dimeric configurations using DFT-D3 and SAPT0 analysis. Our results elucidate a synergistic interplay between hydrogen bonding and π–π stacking, where London dispersion accounts for over 50% of the total attractive for...
Raúl Mendoza-Báez, D. García-Toral, A. Deriabina et al.
· ACS Omega · 0 citations