On the making of aromatic organometallic superalkali complexes

Abstract

Superalkalis are complexes that have a lower ionization energy than that of the corresponding alkali and alkaline earth metals. Based on First Principles calculations, the plausible existence of a superalkali complex consisting of an all-metal aromatic trigonal Au₃ core coupled with pyridine (Py) and imidazole (IMD) ligands is suggested. The calculated ionization energy (IE) values of the subsequent organometallic complexes, Au₃(Py)₃ and Au₃(IMD)₃, are low, thereby mimicking the usual behavior of a superalkali. First order hyperpolarizability calculations show the existence of non-linear optical properties in some of the complexes, which is also on par with the properties of a superalkali.