Electron Affinity, Electronegativity and Electrophilicity of Anions

TL;DR

This study calculates electron affinity, electronegativity, and electrophilicity of atoms and ions using various theoretical methods, revealing how solvent and counterions influence these properties.

Contribution

It provides a comprehensive analysis of anions' electronic properties across different environments and theoretical levels, highlighting the impact of solvent and counterions.

Findings

Electron affinity and electronegativity of anions are negative in gas phase.

Electrophilicity can be unexpectedly large for anions in gas phase.

Solvent and counterions significantly alter electronic property trends.

Abstract

Electron affinity, electronegativity and electrophilicity of several neutral atoms and their positive and negative ions are calculated at various levels of theory using different basis sets in the gas phase as well as in the presence of solvent and counterions. Electron affinity and electronegativity of all the anions and dianions are negative in gas phase and accordingly the electrophilicity is unexpectedly large vis-a-vis its quadratic definition. Many of these trends get altered in case the effects of solvent and counterions are taken into account.