Seite - 127 - in Advanced Chemical Kinetics

complete the isomerisation and formaLACmolecule. Similarmechanisms have been pro- posedbynumerousauthors [5, 30, 33, 39–40], althoughnoneof these studieshavemodelled themechanism at theDFT level of theory. TheDFT predicted kinetic and thermodynamic parameters are summarised inTable 3. The reaction kinetics toolwithin BIOVIAMaterials Figure10. PossibleLewisacid-basepairdual site involved in the isomerisationofPAtoLAC. Transitionstate Parameters (kJmol 1) Forward Reverse Ea ΔH Ea ΔH TS1 (hydration) 59.0 57.7 2.7 57.7 TS2 (1,2protonshift) 74.7 57.0 131.7 57.0 TS3 (protonation) 229.7 25.5 257.8 25.5 Table 3. DFTpredicted kinetic and thermodynamic parameters for theMo–OHcatalysed isomerisation of PA toLAC. Thedirection of normalmode of vibration of the transition state is shownby the pointed arrow. Oxidation of Glycerol to Lactic Acid by Gold on Acidified Alumina: A Kinetic and DFT Case Study http://dx.doi.org/10.5772/intechopen.70485 127