Many organic synthesis reactions are catalyzed by heavy metals such as Pd or Rh or by some other complex and/or ligated heavy metal.  Lighter, more environmentally friendly metals can also catalyze reactions however; these reactions often require an additional energy source.  Due to an ability to both vary the frequency and focus the radiation, microwave irradiation is considered one of the most promising methods for accelerating organic reactions. The reductions of carbonyl compounds is a fundamental transformation in synthetic organic chemistry.  One such important process is the microwave assisted reduction of acetophenone. The reaction utilizes hydrogen from water and occurs in the presence of a NiAl catalyst.  This work presents the computational side of a collaborative experimental/theoretical study to explore the potential energy surface of the catalyst in the presence of water and the acetophenone.

Reduction of acetophenones using nickel-aluminum metal clusters

243rd National Meeting (2012)

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