ABSTRACT

The present chapter has sought to propagate the view that the mathematical discipline of graph theory has proved to be and will likely continue to be highly relevant to a wide range of chemical problems and endeavors. Although limitations of space, and the fact that our focus of interest has been a purely historical one, have meant that only certain areas could be discussed here, sufficient has probably been said to establish the credentials of graph theory in the modeling of chemical phenomena. Moreover, it has been pointed out that chemical graph theory in various guises has been around for over two centuries and that in many ways it appears to be ideally suited to application in the chemical context. The earliest application in the eighteenth century involved the depiction of chemical interactions. In the nineteenth century, graphs began to be employed in the solution of a succession of concrete problems, such as the enumeration of chemical isomers. During the twentieth century, the applications of graph theory to chemistry have become so numerous