Understanding cyclobutenone rearrangements: an in silico study
Understanding cyclobutenone rearrangements: an in silico study
The work described in this thesis sheds new light on the mechanistic pathways followed during thermochemically and photochemically induced cyclobutenone rearrangements through an understanding of thermodynamic and kinetic aspects. The investigation applies DFT and ab initio methods to various rearrangements studied in the laboratory. Energy pathways for various cyclobutenone rearrangements have been developed to rationalise selectivity issues where competitive mechanisms are available. In addition, we have developed models to account for different outcomes observed for organometallic additions to cyclobutenediones. These have, in particular, led to a better understanding of the course of carbonyl addition reactions given by organoytterbium reagents.
Goncalves, Theo
864b02b3-d3ba-410e-b264-864f1837afa5
17 November 2014
Goncalves, Theo
864b02b3-d3ba-410e-b264-864f1837afa5
Harrowven, D. C.
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Goncalves, Theo
(2014)
Understanding cyclobutenone rearrangements: an in silico study.
University of Southampton, Chemistry, Doctoral Thesis, 324pp.
Record type:
Thesis
(Doctoral)
Abstract
The work described in this thesis sheds new light on the mechanistic pathways followed during thermochemically and photochemically induced cyclobutenone rearrangements through an understanding of thermodynamic and kinetic aspects. The investigation applies DFT and ab initio methods to various rearrangements studied in the laboratory. Energy pathways for various cyclobutenone rearrangements have been developed to rationalise selectivity issues where competitive mechanisms are available. In addition, we have developed models to account for different outcomes observed for organometallic additions to cyclobutenediones. These have, in particular, led to a better understanding of the course of carbonyl addition reactions given by organoytterbium reagents.
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Published date: 17 November 2014
Organisations:
University of Southampton, Faculty of Natural and Environmental Sciences
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Local EPrints ID: 374547
URI: http://eprints.soton.ac.uk/id/eprint/374547
PURE UUID: 868555b9-0877-4bdd-ac18-9ebfcaa8efed
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Date deposited: 23 Feb 2015 11:10
Last modified: 15 Mar 2024 05:13
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Author:
Theo Goncalves
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