Title page for ETD etd-10242012-111022

Type of Document Dissertation
Author McCandless, Gregory Todd
URN etd-10242012-111022
Title Chemical Crystallography at the Interface of Physics, Chemistry, and Engineering: Structure Determination of Highly Correlated Extended Solids, Main Group Compounds, Coordination Complexes, and Bioceramics
Degree Doctor of Philosophy (Ph.D.)
Department Chemistry
Advisory Committee
Advisor Name Title
Stanley, George G. Committee Chair
Dutrow, Barbara L. Committee Member
Garno, Jayne C. Committee Member
Young, David P. Committee Member
Wahab, Muhammad A. Dean's Representative
  • Chemical Crystallography
  • X-ray Diffraction
  • Polymorphism
  • Phase Purity
  • Chemical Pressure
  • Translational Disorder
Date of Defense 2012-10-10
Availability restricted
Multi-disciplinary research is essential to address the major challenges in science, engineering, and medicine. For these three areas, crystallography has played and continues to play a huge role by providing researchers with the means to determine the structure of a compound and relate these to its properties. This dissertation is highly interdisciplinary, focusing on structure determination of complex systems and materials with tailored applications. This work includes the characterization by single crystal and powder X-ray diffraction of intermetallic extended solids, layered metal oxides, inorganic complexes, discrete organic molecules, and bioceramics.

These projects range from modeling translational disorder with pseudo-hexagonal symmetry (Yb2Pd3Ga9), determining the influence of chemical doping on structure and physical properties (P-, Yb-, Co-, and Cu-doping of CaFe4As3 and Mn-doping of Sr3Ru2O7), elucidating the structure of transition metal corrole complexes to understand its regioselectivity of various substituents and its electrochemical tenability, unmasking a high temperature binary polymorph (CoAs), identifying a minor organic product (dimer of two planar fused-carbon ring moieties) that may help mechanistically how to improve synthetic yields, and developing implants from porous, biodegradeable, and mechanically strong scaffolded composite materials (akermanite and poly-epsilon-caprolactone) for bone tissue regeneration. Knowing what is structurally important in a compound and how to best obtain this information are both vital in the process of revealing the structure and making property correlations.

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