Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study

Abstract

An ab initio study has been carried out on the substituted binuclear sandwich complexes of Mg2(η5-C5H5)2. We have checked whether the substitution destroys the electride properties of a complex, as it needs to satisfy several stringent criteria to obtain the status of an electride. The thermochemical results show that the complexes are stable at room temperature and 1 atm pressure. From the analysis of the various electron density descriptors and the natural bond orbital (NBO) for all the complexes, it is confirmed that the Mg–Mg bonds are covalent and the metal–ligand bonds are ionic in nature. The charges on each Mg atom in the studied complexes are +1. Analysis of the electron density descriptors shows the presence of a non-nuclear attractor (NNA) at the middle of the bond formed by the two Mg atoms when attached to the ligands. The electride characteristics are exhibited by all of the designed complexes. We also report the aromaticity behavior and reactivity descriptors of these complexes. The electride characteristics of Mg2(η5-C5H5)2 complex get affected on substitution, as both the NNA population and the nonlinear optical properties (NLO) of the complexes are changed.