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Quantum mechanical–rapid prototyping



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Topics in Catalysis Vol 23 Nos 1 4 August 2003 2003 81 Quantum mechanical rapid prototyping applied to methane activation Richard P Muller Dean M Philipp and William A Goddard III Materials and Process Simulation Center 139 74 California Institute of Technology Pasadena California USA 91125 The accuracy of quantum mechanics QM calculations have improved to the point at which they are now useful in elucidating the detailed mechanisms of industrially important catalytic processes This combined with the continued dramatic decreases in the costs of computing and the concomitant increases in the costs of experiments makes it feasible to consider the use of QM in discovering new catalysts We illustrate how to apply quantum mechanics to rapidly prototype potential catalysts by considering improvements in the Catalytica Pt catalyst for activating methane to form methanol The strategy is to rst determine the detailed chemical steps of a prototype reaction in this case bispyrimidine PtCl2 Then we identify critical conditions that must be satis ed for a candidate catalyst to be worth considering further This allows the vast majority of the candidates to be rapidly eliminated permitting a systematic coverage of large numbers of ligands metals and solvents to be covered rapidly enabling the discovery of new leads This Quantum Mechanics Based Rapid Prototyping QM RP approach is the computational chemistry analogy of combinatorial chemistry and combinatorial materials science KEY WORDS density functional theory quantum chemistry homogeneous catalysis methane activation 1 Introduction There has been a revolution in Big Pharma where experimental combinatorial syntheses are now used to develop rich libraries of compounds that can be rapidly sampled to discover new leads for drug development Indeed as discussed in Henry Weinberg s talk at the Grasselli Irsee Conference a similar experimental strategy has been developed by Symyx for rapidly prototyping new catalysts We propose here a



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