Application of rigorous quantum theory to 'Walden inversion' organic reactions

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Project objective

Research objectives and content There are a lot of organic reactions which have clasically been benchmark reaction . These reactions called SN2 or 'Walden inversion' reactions involve inversion of the methyl group during the reaction. My proposal is apply rigoruos quantum scattering theory to these four-atom reactions. I want to extent the arrangement-channel hyperspherical coordinate theory to these reactions and perform systematic and extensive calculations on them. Quantities calculated will include state-to-state reaction probabilities, cross sections and rate constans together with lifetimes of the reactions complexes. This job will demand new theoretical and computational challenges on how to treat the methyl umbrella vibration, how to deal with the j and k quantum states of reactants and products and how to tackle sytematically the other vibrational degrees of freedom. Training content (objective, benefit and expected impact) All these interesting problems can be realistically and systematically dealt with and will benefit much by exploiting the powerful computational facilities at UCL. I will learn the most modern methods of theoretical chemistry, computer modelling and their applications. New theoretical methods for studying SN2 reactions will result. Links with industry / industrial relevance (22)

Original text from CORDIS.

Participants

• UNIVERSITY COLLEGE LONDON · LONDONCoordinatorUnited Kingdom
• Not availableCity levelSpain

Links

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