Computational studies of lithium complexes and alkanes
Citation:
Joseph Martin Hayes, 'Computational studies of lithium complexes and alkanes', [thesis], Trinity College (Dublin, Ireland). School of Chemistry, 2001, pp 354Download Item:
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.
Author: Hayes, Joseph Martin
Advisor:
Greer, JimMorton-Blake, Tony
Qualification name:
Doctor of Philosophy (Ph.D.)Publisher:
Trinity College (Dublin, Ireland). School of ChemistryNote:
TARA (Trinity’s Access to Research Archive) has a robust takedown policy. Please contact us if you have any concerns: rssadmin@tcd.iePrint thesis water damaged as a result of the Berkeley Library Podium flood 25/10/2011
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thesisAvailability:
Full text availableKeywords:
Chemistry, Ph.D., Ph.D. Trinity College DublinMetadata
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