There has been considerable recent interest in exploring the effects of confinement of organic molecules in ordered mesoporous metal oxides on their motional dynamics, chemical and physical properties, and on their chemical transformations.  In this paper, we examine the pyrolysis of hydrocarbon and ether fuel molecules that are covalently tethered to the pore walls of mesoporous silica as a function of pore size, grafting density, and tailoring the local pore environment with a second grafted molecule of varying structure.  In the case of phenethyl phenyl ether, a simple model of beta-O-4 linkages present in lignin, product selectivity can be dramatically altered from gas-phase behavior and controlled through tailoring the interface structure.  Insights into the origin of these effects are gained from quasi-elastic neutron scattering and molecular dynamics simulations that probe the organic-inorganic interfacial interactions.

Organic free-radical transformations at interfaces: Impact of pore confinement and interface structure

244th National Meeting (2012)

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