The Role of Mathematics in the Experimental/Theoretical/Computational Trichotomy of Chemistry

Abstract

The drastically increasing availability ofmodern computers coupled with the equally drasticallylower cost of a given amount of computer power inrecent years has resulted in the evolution of thetraditional experimental/theoretical dichotomy inchemistry into anexperimental/theoretical/computational trichotomy. This trichotomy can be schematically represented by atriangle (the ETC triangle) with experimental,theoretical, and computational chemistry at the threevertices. The ET and EC edges of the ETC triangledepict the uses of theoretical and computationalchemistry, respectively, to predict and interpretexperimental results. The TC edge depicts therelationship between theoretical and computationalchemistry. Mathematics plays an increasing role in allaspects of chemistry, particularly theoreticalchemistry, and has led to the evolution of thediscipline of mathematical chemistry. Research inmathematical chemistry can be considered to lie on achemistry-mathematics continuum depending on therelative depths of the underlying chemistry andmathematics. Examples of the author's own researchlying near each end of the chemistry-mathematicscontinuum include his work on applications of graphtheory and topology in inorganic coordination andcluster chemistry lying near the chemistry end and hiswork on chirality algebra lying near the mathematicsend. The general points in this essay are illustratedby an analysis of the roles of computational andtheoretical chemistry in developing an understandingof structure and bonding in deltahedral boranes andrelated carboranes. This work has allowed extensionof the concept of aromaticity from two dimensions asin benzene and other planar hydrocarbons to the thirddimension in deltahedral boranes.