Three-Dimensional CH/π and CH/N Interactions from Quantum-Mechanical and Database Analyses

Quantum mechanical (QM)-level molecular interaction fields
(MIFs)
are three-dimensional potential maps that describe the intermolecular
interactions surrounding a target molecule, derived through QM calculations.
This study employs QM-level MIFs (MIFs­(QM)) and analyses of the Cambridge
Structural Database (CSD) to uncover the three-dimensional characteristics
of CH/π and CH/N interactions in typical nitrogen-containing
heterocyclic compounds. Our findings confirm the reliability and applicability
of MIF­(QM) calculations for analyzing CH/π and CH/N interactions.
Additionally, we propose approximation functions of MIFs­(QM) and demonstrate
that the resulting MIFs­(func) are effective for studying CH/π
and CH/N interactions in protein/ligand systems.