United abominations: Density functional studies of heavy metal chemistry.

摘要

The present work consists of chapters that are either in press, in preparation for submission, or previously unpublished. Chapter 2 is a study of carbonyl and nitrile addition to uranyl (UO22+). Chapter 3 investigates the competition between nitrile and water ligands in the formation of uranyl complexes. Chapter 4 examines the possibility of hypercoordinated uranyl with acetone ligands. Chapter 5 is a study of uranyl with diactone alcohol ligands as a means to explain the apparent hypercoordinated uranyl. A Discussion of the formation of mesityl oxide ligands is also included in chapter 5. Chapter 6 is a joint theory/experimental study of reactions of zwitterionic boratoiridium(I) complexes with oxazoline-based scorpionate ligands. Chapter 7 is a computational study of the catalytic hydroamination/cyclization of aminoalkenes with zirconium-based catalysts. Chapter 8 is a survey of techniques for programming for graphical processing units (GPUs) using Fortran. Chapter 9 is a discussion of the general conclusions drawn from the work presented in this dissertation.