The hydride shift mechanism of D-Xylose Isomerase converts D-glucose to D-fructose. In this work, we compute features of a “hydroxide once” mechanism for the hydride shift with quantum chemical calculations based on the 3KCO (linear) and 3KCL (cyclic) X-ray/neutron structures. The rigid boundary conditions of the active site “shoe-box”, together with ionization states and proton orientations, e...

ii DEDICATION I dedicate my dissertation work to Almighty God and my deceased dad Isaac Durojaiye. To my mom, Florence Durojaiye for her prayers. To my lovely wife and son; Susan and Moyo for their unwavering support, patience and understanding. To my siblings, Olaolu, Titi, Seun, Seye and their families. You all are special. I also dedicate this dissertation to my many friends and church famil...

The introduction of 4 wt% of MNH2 (M = Li, Na) and other additives (Li, MgH2, NaCl, and NaBr) into pure Mg by ball milling greatly enhances the first hydrogenation (activation). Under 2 MPa of H2 at 608 K, the best activation performance is achieved with the NaNH2 additive.

Substituted bis(iminophosphoranyl)methanes are CH acidic compounds that can form complexes with formally dianionic central carbon centres. The reaction of H2C(Ph2P=NDip)2 (≡H2L), Dip = 2,6-diisopropylphenyl, with one equivalent of di-n-butylmagnesium afforded the methanide complex [HLMgnBu] 1. Treatment of Complex 1 with phenylsilane in aromatic solvents at elevated temperatures afforded the me...