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Quantification and analysis of intramolecular interactions.

Jérôme F Gonthier¹, Clémence Corminboeuf²

¹Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, Avenue Forel 2, CH-1015 Lausanne, Switzerland.

|July 2, 2014

Summary

Quantifying intramolecular interactions is crucial for understanding molecular behavior. This study reviews current methods and introduces a novel theoretical approach for analyzing these internal molecular forces.

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Area of Science:

Chemistry
Biochemistry
Theoretical Chemistry

Background:

Non-covalent interactions are fundamental in chemistry and biology.
Existing theoretical methods primarily focus on intermolecular, not intramolecular, interactions.
Accurate quantification of intramolecular interactions is essential for understanding molecular properties and phenomena like isomer energetics.

Purpose of the Study:

To provide an overview of existing theoretical approaches for probing intramolecular interactions.
To highlight the characteristics and limitations of current methods.
To introduce a new theoretical approach for intramolecular interaction analysis.

Main Methods:

Review of common theoretical methods for intramolecular interaction analysis.
Introduction of a novel theoretical approach based on Symmetry-Adapted Perturbation Theory (SAPT).

Main Results:

Current theoretical tools for intramolecular interactions are limited compared to intermolecular ones.
The proposed method is the first step towards an intramolecular SAPT.
The study details the strengths and weaknesses of prevalent intramolecular interaction quantification techniques.

Conclusions:

There is a need for more robust theoretical tools to study intramolecular interactions.
The developed approach shows promise for advancing the theoretical understanding of internal molecular forces.
Further development of this intramolecular SAPT version is expected to significantly impact computational chemistry and molecular modeling.