Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness

Literature Information

Publication Date 2009-02-26
DOI 10.1039/B818534D
Impact Factor 3.676
Authors

Christophe Morell, Vanessa Labet, André Grand, Henry Chermette


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Abstract

In this work, the minimum electrophilicity principle (MEP), assessed by either the electrophilicity power or the ΔNmax, is mathematically analysed through the variation of both chemical potential and chemical hardness. It appears that the decrease of the electrophilicity power and the decrease of the ΔNmax are ruled by similar expressions in which both the chemical potential and the absolute hardness should increase. A reduced expression at constant chemical potential shows that the MEP and the maximum hardness principle are equivalent. However it pops up from the monitoring of chemical processes such as bond formation and redox reactions that the variation of the chemical potential is the most important term.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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