Mechanical Activation in Homogenous Catalysis

In this part, I studied the mechanochemical effect of pulling on chemical reactivity. I developed a code that employs the FMPES (Force Modified Potential Energy Surface) formalism in the G09 package. This code includes an user defined external pulling force during simulations. After code development, the reaction mechanisms and pulling simulations were done in both reactant and transition state. It was found that during pulling, the glycosidic oxygen becomes more basic and hence more susceptible to acid catalysis. This work was chosen as a supplementary cover for the Journal of Physical Chemistry A.