"Chemical Graph Theory"          Faculty Advisor: Dr. Patti F. Lock, Mathematics, Computer Science, and Statistics Dept.

Oral Presentation Abstract:
Chemical Graph Theory, a branch of mathematical chemistry that is concerned with the analysis of all consequences of connectivity in a chemical graph, will be the focus of my discussion. I will talk briefly about general graph theory in order to givean understanding of how the two subjects are connected. Graph theory is a form of mathematics that deals with the way objects are connected.  It has been utilized in several fields that include economics, physics, linguistics, computer science, biology, psychology, sociology and chemistry.  The difference between graph theory and chemical graph theory, is that with the use of the term chemical, more concepts and theorems are allowed to be relied on, as opposed to in strict graph theory, which is based primarily on formal proofs.  A graph may represent objects such as molecules, reactions, polymers, and inorganic clusters.  The basis of this subject is the presence of sites and connections of these chemical systems.  The most abundant graphs in chemical graph theory and the focus of my studies are molecular or constitutional graphs.  A molecular graph involves the connectivity of atoms when all concepts of angles and distances are removed.  Atoms are the vertices in these graphs and the edges are chemical bonds between them.  This results in the most simplistic of all chemical models.  Still, this model provides rules by which chemists may obtain predictions about the structure, stability, and reactivity of various compounds.
 

Created: 4/21/03