Computational studies of lithium complexes and alkanes

Abstract

This thesis studies via computation "non-standard" aspects of the chemistry of two different systems; lithium complexes and alkanes. Various approaches to modelling of these species is investigated: classical forcefield, semiempirical and ab initio methods. A program is developed (PAROPT) for extraction of forcefield parameters from ab initio energies, forces, or a combination of energies and forces. Our studies of lithium complexes focus on synthetically important lithium amide type bases such as lithium diisopropylamide (LDA), but we propose that the success/failures of the modelling approaches observed are generally valid for lithium chemistry.