Proton transfer, acid computational chemistry

A class of porous alumino-sihcate materials called zeolites has been known for almost 300 years. They are best known for their role as catalysts. In chapter four, Marcel AUavena and David White present a review of applications of computational chemistry to the proton transfer, primary process for acid-base chemistry on zeolites. Recent ab initio results are compared to experimental studies and critically reviewed. Future directions of the field are given, and the importance of the Car-Parrinello method in exploring the dynamic aspects of reactivity in zeolites is discussed. 

The triangle relation of Equation 13.6 is a strong and most useful constraint for computation. The methods for calculation of pK and redox potentials must be consistent and satisfy Equation 13.6 by construction. Quantum chemistry schemes based on implicit solvent models normally meet this consistency requirement. " For all-atom schemes, this is much harder to achieve. This is ultimately why we decided to compute pK by completely removing the acid proton from solution - rather than transferring it to the solvent, which would be the natural approach in DFTMD.35.36... 

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