| The development of models predictive of chemical phenomena as they are applied to molecular design, in its various stages, forms the basis for the research presented in this dissertation. Computational research as it is applied to molecular design in this dissertation has required a cross-disciplinary approach to address problems faced by experimental researchers in the areas of synthetic organic chemistry, kinetics and thermodynamics, and biological and physical properties of materials and their components. With respect to synthetic organic chemistry, it was found that the macromolecular structural features of nanotube hexamers of steroid derivatives may be controlled by changing the stereochemistry of the C-7 position of the steroid backbone. For kinetics and thermodynamics computational results were used to accurately reproduce trends in polymerization reactivity. Biological activity of monomers for use in dental applications formed the basis for the development of Quantitative Structure-Activity Relationships. These relationships were used to accurately predict the relative mutagenicity of three monomers. Physical properties prediction was the basis for developing Quantitative Structure-Property Relationships for expansion upon polymerization. These relationships were evaluated in terms of commonly accepted theories of polymerization expansion and are currently being used to screen new monomers for their expansion potential for use in polymeric dental restoratives. The methods used in this research are models of chemical behavior, and as with all models, are not without their inherent difficulties. Specific issues with respect to the appropriateness of the models in describing the chemistry presented here are also discussed. |
