DOI: https://doi.org/10.55373/mjchem.v28i1.367

Keywords: Phosphorus carbenes, stabilizing Group 15 Diatomic, molecular fragments, theoretical calculations

Abstract

As a way to investigate the stabilization mechanisms of carbene ligands with main-group species, computational methods have become indispensable. It is commonly known that these ligands have an extraordinary ability to arrange highly reactive elements from the main group in their zero states of oxidation is well known. Recent research has shown that by forming exceptionally strong complexes, main-group compounds must be stabilized by NHC and cAAC ligands. Based on this understanding, our research further enhances their stabilizing capacity by theoretically examining phosphorus carbenes, which have higher electron-donating properties. The interaction of two group 15 elements and two donor ligands intricately determines the bonding design of E₂L₂ molecules, providing important information for the creation of novel molecular bonding frameworks. The ligands' ability to donate electrons stabilizes the two group 15 atoms in this configuration. Unlike the E=E bond configurations that are common in nitrogen carbene complexes, phosphorus carbene complexes usually display an E=L double-bond pattern, which can be expressed as L=E–E=L. In this case, the complex's ligand (L) serves as a strong electron donor. Furthermore, orbital investigations and thermodynamic analyses verify that in every compound examined, L=E–E=L complexes are sufficiently stable to be isolated as condensed-phase molecules.