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

## 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.

## Key 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.