Thesis (Ph. D.)--University of Iowa, 2007. / Supervisor: Claudio J. Margulis. Includes bibliographical references (leaves 236-242).

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Thesis (Ph. D.)--Catholic University of America.

Thesis (Ph. D.)--State University of New York at Binghamton, Chemistry Department. 2004. / Includes bibliographical references.

Thesis (Ph.D.)--Boston University / The work described here in this dissertation was undertaken to investigate the isotope effect on an equilibrium which is closely related to the assumed equilibria between reactants and transition states in solvolytic reactions and aromatic substitution. Earlier studies of the ion-forming equilibria of triphenylchloromethane and many of its o-, m-, and p-substituted derivatives together with data on the dissociation equilibria of many ionophores have provided a convenient means of evaluating substituent effects on the ionization equilibrium: Ar3CCl ↔ SO2 Ar3C+Cl- (1). The similarity of substituent effects in this system to those observed in solvolytic reactions (2,3) and electrophilic substitution reactions (4) has been elegantly demonstrated by Brown and Okamoto (5). Lewis and Boozer (6) suggest that β-deuterium isotope effects observed in the solvolysis of secondary alkyl halides and tosylates are dependent in part on the requirements of the developing carbonium ion for internal electron supply at the transition state. Studies of the ionization equilibrium above provide a measure of substituent effects where full carbonium character is unequivocally developed. [TRUNCATED]

We examine the surface configurations of sodium and cesium chloride using a simplified Born-Mayer-Huggins Interaction potential which neglects van der Waals forces and polarization. Displacements of the outer five layers normal to the {100} and {110} faces of sodium and cesium chloride respectively are considered. We adopt the procedure of determining the total force exerted by the planes of charge on an ion in a given plane as a function of their displacements and equate it to zero. Systems of simultaneous equations are thus arrived at and are solved by an iteration procedure. Two separate cases are considered: 1) nearest neighbor interaction only, and 2) second neighbor interaction. The effect of a free boundary on the variations in interionic spacings of the surface ions is found to decrease rapidly with increasing depth in the range considered. Both contraction and expansion of the surface layers is observed, and the configurations are found to depend highly on the form of the interaction potential. / Science, Faculty of / Physics and Astronomy, Department of / Graduate

Diss. / Includes bibliographical references.

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