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Potential Energy Surfaces Sampled in Cremer-Pople Coordinates and Represented by Common Force Field Functionals for

Evangelia Charvati¹, Huai Sun¹

¹School of Chemistry and Chemical Engineering, Materials Genome Initiative Center, and Key Laboratory of Scientific and Engineering Computing of Ministry of Education, Shanghai Jiao Tong University, Shanghai 200240, China.

The Journal of Physical Chemistry. A

|March 9, 2023

Summary

This study explores molecular conformations using Cremer-Pople coordinates, identifying numerous structures for cyclic molecules. Including coupling terms in force field models significantly improves potential energy surface accuracy.

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Area of Science:

Computational Chemistry
Molecular Modeling
Physical Chemistry

Background:

Molecular conformations significantly influence chemical and physical properties.
Understanding these conformations is crucial for predicting molecular behavior.

Purpose of the Study:

To comprehensively sample and characterize the conformational space of cyclic molecules.
To develop accurate analytical force field (FF) models for potential energy surfaces (PESs).

Main Methods:

Utilized Cremer-Pople coordinates for thorough conformational sampling of 22 four-, five-, and six-membered ring molecules.
Identified known and novel conformers, generating 1504 (4-membered), 5576 (5-membered), and 13509 (6-membered) structures.
Fitted conformational data to analytical FF functional forms to represent PESs.

Main Results:

Successfully identified a comprehensive set of conformers for each ring size.
Demonstrated that essential FF functional forms capture general PES features.
Showed significant accuracy improvement by incorporating torsion-bond and torsion-angle coupling terms.

Conclusions:

Accurate representation of molecular PESs requires advanced FF functional forms, including coupling terms.
The developed FF models achieve high accuracy, with R-squared values near 1.0 and low mean absolute energy errors (<0.3 kcal/mol).
This work provides a robust framework for conformational analysis and force field development in cyclic systems.