Accurate Computational Studies of Catalytic Reaction Mechanisms and Kinetics

The aim of the work will be to gain quantitative insight into catalytic reaction mechanisms using computation. One possible target system will be the Suzuki-Miyaura cross-coupling of boronates with aryl halides. Many existing experimental and computational studies have considered this reaction, but there still remain insignificant areas where improved understanding would be highly beneficial. After an extensive literature review, the catalytic reaction mechanisms and kinetics which are aimed to be enlightened would be approached. Quantum chemical methods would be used throughout the progress. Aid would be received from density functional theory and ab initio methods; where molecular mechanics, molecular dynamics and QM/MM (combined quantum mechanical and molecular mechanical) methods would also be used if necessary.