A Quantum Chemical Study of Grignard Reagent Formation and the Chemical Bond in dicarbon.

This thesis presents a quantum chemical study of Grignard reagent formation and the effect modifying the chosen ether solvent has on Grignard reagent structure. Isotropic shielding calculations are used as one method of investigation for the first time in organometallic compounds. New interactions are discussed, including halogen bonding in transition states.

A second investigation has been performed into the nature of the chemical bond in dicarbon. Isotropic shielding calculations both along the molecular axis and in the molecular plane provide new insights into the order of the bond and the extent to which the centres are hybridised according to valence bond theory. Ionic species are discussed, with the doubly positive dinitrogen ion displaying almost identical shielding patterns to dicarbon.