Theoretical insights into the electron affinity of manganese superhalogen compounds; NBO, QTAIM and energy decomposition analysis

Abstract

Superhalogen properties of ${\text{MnX}}_4^{\text{n}-}$ (X = O, S, and Se; n = 0−7) have been interpreted with the aid of quantum chemical analysis including QTAIM and NBO to determine the main physical factors responsible for the positive electron affinity (EA) of these compounds. When QTAIM and NBO analyses were not able to provide a reason for the positive EA, the energy decomposition analysis was performed. In this regard, new insights into the EA of manganese superhalogen compounds were obtained, especially using NBO analysis. The relationship between EA and the occupancy of Lewis and non-Lewis natural orbitals, stabilisation energy (E₂), delocalisation energy (DE), and topological parameters of the critical points of the Mn−X bonds were investigated.

GRAPHICAL ABSTRACT

KEYWORDS:

• Electron affinity
• NBO
• QTAIM
• Superhalogen
• Energy decomposition

Acknowledgement

The authors gratefully acknowledge the Sheikh Bahaei National High Performance Computing Center (SBNHPCC) in the Isfahan University ofTechnology (IUT) for providing computing facilities and time.

Disclosure statement

No potential conflict of interest was reported by the author(s).

ORCID

H. Farrokhpour http://orcid.org/0000-0002-3925-7394