Limits of stability for compounds of pentavalent praseodymium

TL;DR

This study uses relativistic density functional theory to explore potential pentavalent praseodymium compounds, proposing three new candidates and analyzing their stability and synthesis challenges.

Contribution

It introduces three new possible compounds of pentavalent praseodymium and assesses their stability and synthesis feasibility using advanced computational methods.

Findings

Two compounds previously synthesized

Two compounds previously predicted theoretically

Proposed three new candidate compounds

Abstract

Eleven possible candidates for compounds of pentavalent praseodymium were investigated with relativistic density functional theory using the B3LYP functional with ZORA scalar relativistic correction and including spin orbit coupling effects. Two of those candidates had previously been synthesized and another two of them were previously theoretically predicted. Three new species were proposed here as possible candidates for the compounds of Pr in its fifth oxidation state: PrF4+, PrO2F2- and PrOF2+. The main technical obstacle in synthesizing these ions is their high reactivity due to large electron affinity; decomposition via bimolecular reaction pathways and low energy of excitation to the triplet state constitute other stability limiting factors.