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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
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Buch Advanced Chemical Kinetics"
Advanced Chemical Kinetics
- Titel
- Advanced Chemical Kinetics
- Autor
- Muhammad Akhyar Farrukh
- Herausgeber
- InTech
- Ort
- Rijeka
- Datum
- 2018
- Sprache
- englisch
- Lizenz
- CC BY 4.0
- ISBN
- 978-953-51-3816-7
- Abmessungen
- 18.0 x 26.0 cm
- Seiten
- 226
- Schlagwörter
- Engineering and Technology, Chemistry, Physical Chemistry, Chemical Kinetics
- Kategorien
- Naturwissenschaften Chemie