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  E-mail Message: I thought you might be interested in this item at http://www.worldcat.org/oclc/757122228 Title: Computational mechanistic and stereochemical studies of single-site polymerisation catalysts and reactions. Author: Charlotte Sarah Moreis Allan; Imperial College, London Publisher: Imperial College London (University of London), 2009. OCLC:757122228

  
  

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Computational mechanistic and stereochemical studies of single-site polymerisation catalysts and reactions.

Author:	Charlotte Sarah Moreis Allan; Imperial College, London.
Publisher:	Imperial College London (University of London), 2009.
Dissertation:	Ph. D. Imperial College London (University of London) 2009
Edition/Format:	Thesis/dissertation : Document : Thesis/dissertation : eBook  Computer File : EnglishView all editions and formats
Summary:	Computational investigations into four metal-centred polymerisation catalysts arepresented. The work investigates how and why the catalysts behave as they do, focusing on specific interactions within the catalyst structure itself and also on thetransition states involved in the polymerisation reactions. Density functional theoryhas been used to examine the effect of the metal, the role of the ligand and theinterplay between the two. Each study addresses particular mechanistic and structuralquestions that have been raised during experimental investigations and that aredifficult to answer experimentally. Chapter one provides a general overview of computational techniques used inchemical modelling. The specific methods used in this work are presented as well as abrief review of modern trends. Chapter two investigates an unusual pair of metal-hydrogen interactions in a tinbis(triazenide) complex. We have termed this double M-H interaction?bifurcated?and compared other systems in which this interaction is present (and oftenunidentified). A variety of computational techniques are used to analyse the nature ofthe interactions both in qualitative and quantitative terms. The third chapter investigates the mechanism of alkyl transfer in a magnesiumbis(imino)pyridine complex. A number of mechanistic pathways are explored toexplain the original report of non-electrophilic alkylation at a pyridine nitrogen. Weconsider in particular how the solvent and the role of other species in the reactionmixture may influence the mechanism. Chapter four describes the inversion of configuration occurring in a pseudo-C3-symmetric zirconium tris(phenolate) complex. Variable temperature NMR spectra andsimulations complement DFT calculations to explore the mechanism of inversion. Wequestion the long-held assumption that the inversion process is concerted. In chapter five, the polymerisation of rac-lactide by an aluminium salen-type systemis investigated in detail through characterisation of the transition state structures. Specifically, we have aimed to explain the different behaviour of two structurallysimilar catalytic species? which produce polymer of different tacticity. Application of a variety of additional computational techniques in a number of thesestudies supplements the density functional calculations. They provide insight intospecific interactions in both starting materials and transition states and detailedinformation about the reaction mechanisms.  Read more...
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