A Critical Overview of Current Theoretical Methods of Estimating the Energy of Intramolecular Interactions

• Published in: Molecules (Basel, Switzerland) Vol. 25; no. 23; p. 5512
• Main Author: Jabłoński, Mirosław
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI 25.11.2020; MDPI AG
• Subjects: Algorithms; Energy-Generating Resources; hydrogen bond; Hydrogen Bonding; interaction energy; intramolecular interaction; Models, Molecular; Models, Theoretical; Physical Phenomena; Review; Structure-Activity Relationship; intramolecular interaction; interaction energy; hydrogen bond
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules25235512

This article is probably the first such comprehensive review of theoretical methods for estimating the energy of intramolecular hydrogen bonds or other interactions that are frequently the subject of scientific research. Rather than on a plethora of numerical data, the main focus is on discussing the theoretical rationale of each method. Additionally, attention is paid to the fact that it is very often possible to use several variants of a particular method. Both of the methods themselves and their variants often give wide ranges of the obtained estimates. Attention is drawn to the fact that the applicability of a particular method may be significantly limited by various factors that disturb the reliability of the estimation, such as considerable structural changes or new important interactions in the reference system.