Molecular Modeling in Rubber Chemistry - A look at the fundamentals of vulcanization and antioxidant chemistry

The 2009 Mooney Award Address will highlight vulcanization and antidegradant chemistry.  Molecular modeling and Quantitative Structure Activity/Property Relationship (QSAR/QSPR) studies provide useful insights into these often difficult areas.  QSAR studies of zinc mediated sulfur vulcanization provide in new insights into the nature of the sulfurating intermediate. The effects of various hetercyclic thiols and ligand substituents can be quantitatively assessed to predict vulcanization rates.  The results confirm the ionic nature of the sulfuration reaction.  In the area of antidegradant chemistry, modeling studies lead beyond the fundamentals of organic chemistry i.e. frontier molecular orbital theory.  Modeling provides quantitive assessment of how orbital energy, molecular topology, and geometry collectively alter chemical reactivity in free radial reactions.