Molecular Electrides: An In Silico Perspective

Abstract

Electrides are defined as the ionic compounds where the electron(s) serves as an anion. These electron(s) is (are) not bound to any atoms, bonds, or molecules but are rather localized into the space, crystal voids, or interlayer between two molecular slabs. There are three major categories of electrides, known as organic electrides, inorganic electrides, and molecular electrides. The computational techniques have proven as a great tool to provide emphasis on the electride materials. In this review, we have focused on the computational methodologies and criteria that help to characterize molecular electrides. A detailed account of the computational methods and basis sets applicable for molecular electrides have been discussed along with their limitations in this field. The main criterion for the identification of the electrides has also been discussed thoroughly with proper examples. The molecular electrides presented here have been justified with all the required criteria that support and proved their electride characteristics. We have also presented few systems which have similar properties but are not considered as molecular electrides. Moreover, the applicability of the electrides in catalytic processes have also been presented.