Formation of ion pairs in cubic arrays

CHED 1406

Laura A. Schipper, las24@calvin.edu and Roger L. DeKock, dekock@calvin.edu. Department of Chemistry and Biochemistry, Calvin College, 1726 Knollcrest Circle SE, Grand Rapids, MI 49546

Theoretical studies show that the systems NH3·HCl and NH3·H2O form hydrogen bonded neutral molecule pairs, with no tendency to form ion pairs. However, formation of cubic arrays from (NH3·HCl)4 and (NH3·HCl)(H2O)6 show only ion pairs and no neutral molecule adducts. In the case of cubic arrays of NH3(H2O)7, we obtain formation of both neutral molecules and ion pairs for nine cubic structures out of a total of forty five that we have examined. There is a significant energy barrier between the neutral molecule adduct and the ion pair form in each case. These results provide a simple example to illustrate the importance of cooperative effects and solvation effects in determining the outcome of a chemical reaction.