Three-Dimensional CH/π and CH/N Interactions from Quantum-Mechanical and Database Analyses
Daichi Hayakawa, Hiroaki Gouda
TL;DR
This paper uses quantum mechanics and a structural database to study 3D interactions involving CH/π and CH/N bonds in nitrogen-containing compounds.
Contribution
The study introduces reliable approximation functions for quantum mechanical interaction fields to analyze CH/π and CH/N interactions.
Findings
MIF(QM) calculations are reliable for analyzing CH/π and CH/N interactions.
Approximation functions of MIFs(QM) are effective for studying these interactions in protein/ligand systems.
The study reveals 3D characteristics of CH/π and CH/N interactions in heterocyclic compounds.
Abstract
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.
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Taxonomy
TopicsAdvanced Chemical Physics Studies · Crystallography and molecular interactions · Molecular Spectroscopy and Structure