X-ray structural studies of supramolecular and organic compounds

Abstract

Altogether fourteen different organic, organometallic, metalloorganic and supramolecular structures, determined by X-ray crystallography, are reported on. The structures described in the study represent various crystallographic and structural problems such as the refinement of large data sets and interpretation of intra- and intermolecular interactions. The structures studied in this work are divided into four classes. Firstly, pure organic compounds (original publications I-II, 3 structures), which typically contained some special topological or chiralilty problems to be solved. Secondly, organometallic sugar derivatives (publications III-IV, 4 structures). Thirdly, metal-containing organic or supramolecular compounds, in which the molecular design is partly utilised to generate selective binding (V-VI, 3 structures). In some of these complexes, helicity based on topology is created. The fourth class consists of supramolecular inclusion compounds which are mainly host-guest complexes, in which the neutral guests are encapsulated by host compounds with a specific topology and chemical interior (VII-IX, 4 structures). The encapsulation may be an accidental inclusion of the solvent molecules or a desired inclusion of guest molecules with matching shape and functionality. Special attention is paid to the interpretation of non-covalent bonding patterns, the weak intra- and intermolecular forces that determine the behaviour of parent molecules in their ambient media. Solid state structures play a key role in demonstrations and predictions of molecular and supramolecular interactions. In publications I, III, VI, VIII and IX the multinuclear NMR was also used to interpret the conformations in solution. The work shows the importance of molecular interactions in generating topological or regioisomers, and in generation of solid state clathrates. A short review of the literature on the terminology of supramolecular crystallography and in general supramolecular chemistry is presented in the Introduction.