ABSTRACT

Recent syntheses of many new and novel aromatic molecules have challenged the theorists to explain their unusual structural features and stability [1-5]. Over the last few years, there has been a tremendous progress in the area of multiatom inorganic metal complexes that form interesting two-dimensional (cyclic) and threedimensional (cages) structures [6-9]. With the list of such high-resolution crystal structures ever expanding, provides theorists a wonderful starting point for elaborate computational studies, since, within the time-scale of high-quality crystallization, the thermodynamically controlled product is mostly formed.