エピソード
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Two case studies involving the principles of stereochemical design
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Cyclo-octane, trans-cyclo-octene, and atripisomerism. Caroyophyllene and biphenyls.
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Transition state modelling; reaction coordinates and aromatic electrophilic substitution. Pyridine, concerted vs Wheland intermediates. The Diels Alder reaction in a cavity.
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The analysis of wave functions, including molecular orbitals, electrostatic potentials, QTAIM critical points, and the NCI method.
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Overview of quantum mechanical methods, the Hamiltonian, the best set and extrapolative methods.
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The mechanics force field, how it is used to optimize molecular geometries, and a case study.
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The techniques of molecular visualisation, and the sources of coordinates.
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Conformational analysis of 3,4,5 and 6-membered rings.
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General aspects of molecular modelling, including scales, coordinates, properties and reactivity.
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The conformational preferences of alikeness, aldehydes, ketones, esters and amides.
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The factors responsible for the conformation of alkanes and heterosubstituted alkanes.
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Historical background to conformational analysis, and Barton's contributions. The stereo electronic theory of conformational analysis.
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Hiostorical preamble, characteristic properties and examples of the major types of pericyclic reactions
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Examples of sigma tropic reactions, illustrating the equivalence between inversion and antarafacial modes.
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Examples of pericyclic additions and eliminations, with two joined up case studies.
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A number of examples of electrocyclic pericyclic reactions.
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The theory of orbital symmetry, with selection rules derived from transition state aromaticity
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Cyclo-octane, trans cyclo-octene, how to resolve it into configurational isomers, and atropisomerism in caryophyllene. Restricted rotation in biphenyls.
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Conformational analysis of rings, and sugars.
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Analysis of cyclopropane, cyclobutane, cyclopentane and cyclohexane, including ring-locking with large groups and anti-periplanar relationships of substituents.
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