Publication

On Lewis acidity/basicity and hydrogen bonding in the equation-of-state approach

Vassily Hatzimanikatis
2017
Journal Articles

Abstract

The central objective of this work is to revisit the development of the widely used Lewis acidity/basicity scales and seek possibilities for their eventual unification. The primary focus is on hydrogen bonding interactions which are dealt with the estimation of hydrogen-bond-donor (HBD) and hydrogen-bond acceptor (HBA) capacity of the compounds. The developments are made by having in mind their implementation in a thermodynamic equation-of-state framework for the reliable estimation of all basic thermodynamic quantities of compounds over a broad range of external conditions. Gutmann's donor and acceptor numbers, the Hard-Soft Acid and Base principle, Drago's electrostatic and covalent interaction parameters E and C, the LFER/LSER acidity and basicity, alpha and beta (A and B), parameters, the Hansen partial hydrogen - bonding solubility parameters and Klamt's quantum-chemically derived hydrogen bonding cosmoments are all combined with the recent partial solvation parameter (PSP) approach in an effort to develop a unified hydrogen bonding scale. The challenges and the perspectives of this unification are critically discussed. (C) 2017 Elsevier Ltd.

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Vassily Hatzimanikatis
2017
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/2d8245ee-6fcf-4934-a880-7a7ddfc0f9a1

About this result

Related concepts (28)

Lewis acids and bases

A Lewis acid (named for the American physical chemist Gilbert N. Lewis) is a chemical species that contains an empty orbital which is capable of accepting an electron pair from a Lewis base to form a Lewis adduct. A Lewis base, then, is any species that has a filled orbital containing an electron pair which is not involved in bonding but may form a dative bond with a Lewis acid to form a Lewis adduct. For example, NH3 is a Lewis base, because it can donate its lone pair of electrons.

Hydrogen bond

In chemistry, a hydrogen bond (or H-bond) is a primarily electrostatic force of attraction between a hydrogen (H) atom which is covalently bound to a more electronegative "donor" atom or group (Dn), and another electronegative atom bearing a lone pair of electrons—the hydrogen bond acceptor (Ac). Such an interacting system is generally denoted , where the solid line denotes a polar covalent bond, and the dotted or dashed line indicates the hydrogen bond.

Thermodynamic equations

Thermodynamics is expressed by a mathematical framework of thermodynamic equations which relate various thermodynamic quantities and physical properties measured in a laboratory or production process. Thermodynamics is based on a fundamental set of postulates, that became the laws of thermodynamics. One of the fundamental thermodynamic equations is the description of thermodynamic work in analogy to mechanical work, or weight lifted through an elevation against gravity, as defined in 1824 by French physicist Sadi Carnot.

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