PreprintArticleVersion 1This version is not peer-reviewed
Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER)-Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors
Version 1
: Received: 11 July 2024 / Approved: 11 July 2024 / Online: 15 July 2024 (15:56:12 CEST)
How to cite:
Panayiotou, C. Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER)-Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors. Preprints2024, 2024071006. https://doi.org/10.20944/preprints202407.1006.v1
Panayiotou, C. Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER)-Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors. Preprints 2024, 2024071006. https://doi.org/10.20944/preprints202407.1006.v1
Panayiotou, C. Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER)-Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors. Preprints2024, 2024071006. https://doi.org/10.20944/preprints202407.1006.v1
APA Style
Panayiotou, C. (2024). Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER)-Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors. Preprints. https://doi.org/10.20944/preprints202407.1006.v1
Chicago/Turabian Style
Panayiotou, C. 2024 "Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER)-Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors" Preprints. https://doi.org/10.20944/preprints202407.1006.v1
Abstract
A new method, based on quantum chemical calculations, is proposed for the thermodynamically consistent reformulation of QSPR-type Linear Free-Energy Relationship (LFER) models. This reformulation permits the extraction of valuable information on intermolecular interactions and its transfer in other LFER-type models, in acidity / basicity scales or even in equation-of-state models. New molecular descriptors of electrostatic interactions are derived from the distribution of molecular surface charges obtained from COSMO-type quantum chemical calculations. The widely used and very successful Abraham’s Linear Solvation Energy Relationship (LSER) model is selected as the reference LSER model for the calculations in solute – solvent systems as well as in solute self-solvation. Hydrogen-bonding free energies, enthalpies and entropies are now derived for a variety of common solutes. The capacity of the method to address the role of conformational changes in solvation quantities is discussed. The perspectives of the LSER model with the implementation of the new descriptors are also discussed.
Keywords
Solvation thermodynamics; Hydrogen-bonding; COSMO-RS; Sigma-profiles; Intramolecular association
Subject
Chemistry and Materials Science, Physical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
