LABORATORY OF MOLECULAR STRUCTURE AND DYNAMICS INSTITUTE OF CHEMISTRY, EÖTVÖS UNIVERSITY

Gábor Czakó and István Szabó discovered a new double-inversion mechanism for the F- + CH3Cl SN2 reaction. The theoretical results were published in Nature Communications, one of the best multi-disciplinal scientific journals. The Walden inversion in a bimolecular nucleophilic substitution (SN2) is one of the best-known stereo-specific reaction mechanisms in organic chemistry. The accurate reaction dynamics simulations revealed a novel reaction path for the F- + CH3Cl SN2 reaction, in which a proton-abstraction-induced inversion is followed by a second inversion, thereby resulting in retention of configuration.

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