Conventional use of organic solvents for chemical reactions is typically considered only as the medium in which reactions proceed.  Many reactions occur via catalytic process where the catalyst is a metal or complex inorganic species.  Elimination of a catalyst would not only lower the cost of batch processes but would also reduce contamination.  The reduction/replacement of heavy metal catalysts from the reaction medium is highly significant in the realm of green chemistry. Useful reactions with a reductant/oxidant where the solvent is the reducing/oxidizing agent would offer significant ecological and economic advantages.  Ketones and aldehydes are common stock reagents for a variety of chemical processes. <br/> <br/>In this work, we computationally model substituted acetophenone to react with 2-propanol and explore the effects on reactivity and reaction rate.  Calculations are performed using Density Functional Theory and including a variety of functional.  Basis sets consisted of 6-31g, 6-31++g** and the aug-cc-pvdz.  All geometries were optimized to either the ground state energy minimum or to a transition state via quadratic synchronous transit.  Transition state geometries obtained a single negative vibrational frequency.  These calculations were performed both in gas phase and approximating solvation using the Polarizable Continuum Model.<br/>

Computational study of the reduction by 2-propanol of acetophenone in supercritical 2-propanol

249th National Meeting (2015)

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