Single Quality Factor for Enthalpy-Entropy Compensation, Isoequilibrium and Isokinetic Relationships

Ronald Griessen, Christiaan Boelsma, Herman Schreuders, Chase P. Broedersz, Robin Gremaud, Bernard Dam

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)
2 Downloads (Pure)

Abstract

Enthalpy-entropy compensation (EEC) is very often encountered in chemistry, biology and physics. Its origin is widely discussed since it would allow, for example, a very accurate tuning of the thermodynamic properties as a function of the reactants. However, EEC is often discarded as a statistical artefact, especially when only a limited temperature range is considered. We show that the likeliness of a statistical origin of an EEC can be established with a compensation quality factor (CQF) that depends only on the measured enthalpies and entropies and the experimental temperature range. This is directly derived from a comparison of the CQF with threshold values obtained from a large number of simulations with randomly generated Van ‘t Hoff plots. The value of CQF is furthermore a direct measure of the existence of a genuine isoequilibrium or isokinetic relationship.

Original languageEnglish
Pages (from-to)1632-1643
Number of pages12
JournalChemPhysChem
Volume21
Issue number15
DOIs
Publication statusPublished - 2020

Keywords

  • Compensation
  • hydrides
  • kinetics
  • statistics
  • thermodynamics

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