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Applied computational chemistry in organic synthesis

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Part of the TCSS Symposium

Computational chemistry is a branch of chemistry that uses computer simulation to solve chemical problems. In my talk I will present three projects where quantum chemistry calculations were employed to rationalise and improve synthetic organic chemistry results. 1) Mechanistic studies of the primary amine catalysed aldol reaction between activated ketones and acetone 2) Cross-acyloin condensation of O-tethered diesters 3) Manganese dioxide catalysed hydrolysis of nitriles

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