On the thermodynamic stability of polycations

31 July 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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 parametrizing these quantities, it is possible to obtain analytical phase diagrams of polycationic stability. We demonstrate the applicability of this approach by discussing maximal charge dependence on the size of the molecular system. A numerical demonstration for linear polyenes, monocyclic annulenes, and helium clusters is provided.

Keywords

polycations
fragmentation
annulenes
polyenes
helium clusters

Supplementary materials

Title
Description
Actions
Title
Computed properties
Description
Here, we present the computed properties of the molecular systems.
Actions
Title
Structures
Description
Here, we provide the structures and scripts used for calculations.
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.