Assessing the accuracy and efficacy of multiscale computational methods in predicting reaction mechanisms and kinetics of SN2 reactions and Claisen rearrangement

This study investigates the application of quantum mechanical (QM) and multiscale computational methods in understanding the reaction mechanisms and kinetics of S N 2 reactions involving methyl iodide with NH 2 OH and NH 2 O − , as well as the Claisen rearrangement of 8-(vinyloxy)dec-9-enoate. Our a...

Celý popis