Reproduction of experimental data for stacked caffeine dimers using various computational methods.

ABSTRACT: Reliable description of stacking interaction of aromatic molecules is important for the understanding structure, stability, and functions of biopolymers. The caffeine molecule is an ideal object for this study as the stacking interactions are the preferential ones for self-associations of this hydrophobic molecule without H-bond donor groups. The analysis of anhydrous caffeine crystal structures revealed five types of caffeine stacking dimers. Geometry optimization of these dimers was performed using two molecular mechanics force fields, ab-initio method Møller Plesset of the second order (MP2), and density functional theory (DFT) with different functionals. The comparison of geometric parameters of the caffeine dimers obtained using different theoretical methods with those in crystals ena

SUBMITTER: Gutierrez MPS 

PROVIDER: S-EPMC11541902 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature