On the thermodynamic stability of polycations

We present a simple approximation to estimate the largest charge that a given molecule can hold until fragmentation into smaller charged species becomes more energetically favorable. This approximation solely relies on the ionization potentials, electron affinities of the parent and fragment species...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 160; no. 24
Main Authors Tikhonov, Denis S., Lee, Jason W. L., Schnell, Melanie
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 28.06.2024
Subjects
Approximation
Energy of dissociation
Free energy
Heat of formation
Ionization potentials
Phase diagrams
Polyelectrolytes
Stability
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Summary:We present a simple approximation to estimate the largest charge that a given molecule can hold until fragmentation into smaller charged species becomes more energetically favorable. This approximation solely relies on the ionization potentials, electron affinities of the parent and fragment species, and also on the neutral parent’s dissociation energy. By parameterizing these quantities, it is possible to obtain analytical phase diagrams of polycationic stability. We demonstrate the applicability of this approach by discussing the maximal charge dependence on the size of the molecular system. A numerical demonstration for linear polyenes, monocyclic annulenes, and helium clusters is provided.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0207526