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Computational studies of lithium complexes and alkanes
Hayes, Joseph Martin
THESIS 6356 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.
Keyword(s): Chemistry, Ph.D.; Ph.D. Trinity College Dublin
Publication Date:
Type: Doctoral thesis
Peer-Reviewed: Unknown
Language(s): English
Institution: Trinity College Dublin
Citation(s): Joseph Martin Hayes, 'Computational studies of lithium complexes and alkanes', [thesis], Trinity College (Dublin, Ireland). School of Chemistry, 2001, pp 354
Publisher(s): Trinity College (Dublin, Ireland). School of Chemistry
Supervisor(s): Greer, Jim
Morton-Blake, Tony
First Indexed: 2018-12-08 06:25:37 Last Updated: 2018-12-08 06:25:37