Single crystal diffraction studies of gas loaded framework structures

Abstract

This thesis is divided into two parts. The first part begins with a concise introduction (Chapter 1) into the crystallographic theory that underpins much of the work that is presented in later chapters. In Chapter 2， the crystal structures of eight aromatic sulphonate compounds are discussed in detail. These structures form a series, and the packing arrangements for each have been scrutinised using graph-set analysis; this allows for common structural patterns to be identified, and for conclusions to be drawn in relation to the solid-state packing behaviour for this class of compounds. A crystallographic study of a number of phosphorus ylide compounds is reported in Chapter 3. Phosphorus ylides are of fundamental importance as reagents for a number of key synthetic reactions, and the aim of the study was to establish a deeper the first examples of uranium(VI)-ylide complexes are reported. Part 2 of this thesis commences with a general introduction to coordination polymer complexes and gas-storage materials (Chapter 4). The structural features and physical (Zn40(BDC)) that is central to the work presented in the following chapters are discussed. In Chapter 5, a variable temperature single crystal X-ray diffraction study of nitrogen- and argon-loaded Zn40(BDC) is presented. The aim of this ambitious project was to locate the absorption sites for the physically absorbed gas that are located within the cavities of the framework architecture. This work laid the foundation for the neutron Laue diffraction study of hydrogen-loaded Zn40(BDC) that is reported in the final chapter (Chapter 6). This neutron study represents the first example of the use of neutron diffraction for the location of physically absorbed gas within a host structure. The results given in Chapters 5 and 6 are of vital importance for the development of Zn40(BDC), and similar complexes, for gas-storage and purification applications.