Abstract

        The subject of molecular modeling has long promised to become a major tool for visualizations of molecular problems of structure, stability and reaction mechanism. The fundamental techniques, such as molecular orbital theory, date back to the earliest days of quantum mechanics more than half a century ago. However, widespread quantitative applications have only become practically possible in recent times, primarily because of explosive developments in computer hardware and associated achievements in the design of efficient mathematical algorithms.

        This report begins with an overview of molecular modeling in Chapter 1, and presents a rigorous discussion of molecular orbital theory and its limitations in Chapter 2. Chapter 3 demonstrates what can be done by molecular modeling, and what kind of reliance one might place on the predictions. In the last chapter, Chapter 4, we employ these modeling techniques to explore molecular properties of novel substances: Organic Electroluminescent (Organic EL) materials.