Mechanism and Kinetics in Homogeneous Catalysis …
313
19. Dub PA, Henson NJ, Martin RL, Gordon JC (2014) Unravelling the mechanism of the asymmetric hydrogenation of acetophenone by [RuX 2 (diphosphine)(1,2-diamine)] catalysts. J Am
Chem Soc 136:3505–3521. https://doi.org/10.1021/ja411374j
20. Pavlova A, Meijer EJ (2012) Understanding the role of water in aqueous ruthenium-catalyzed
transfer hydrogenation of ketones. ChemPhysChem 13:3492–3496. https://doi.org/10.1002/
cphc.201200454
21. Tan EHP, Lloyd-Jones GC, Harvey JN, Lennox AJJ, Mills BM. [(RCN) 2 PdCl 2 ]-catalyzed
alkene isomerization: selective inhibition of migration reveals a non-hydride pathway
for E/Z interconversion. Angew Chem Int Ed 50:9602–9606. https://doi.org/10.1002/anie.
201103947
22. Robiette R, Aggarwal VK, Harvey JN (2007) Mechanism of the Morita-Baylis-Hillman reaction: a computational investigation. J Am Chem Soc 129:15513–15525. https://doi.org/10.
1021/ja0717865
23. Harvey JN (2010) Ab initio transition state theory for polar reactions in solution. Faraday
Discuss 145:487–505. https://doi.org/10.1039/b907340j
24. Plata RE, Singleton DA (2015) A case study of the mechanism of alcohol-mediated Morita
Baylis–Hillman reactions. The importance of experimental observations. J Am Chem Soc
137:3811–3826. https://doi.org/10.1021/ja5111392
25. Ho J, Coote ML (2010) A universal approach for continuum solvent pK a calculations: are we
there yet? Theor Chem Acc 125:3–21. https://doi.org/10.1007/s00214-009-0667-0
26. Lau JKC, Deubel DV (2006) Hydrolysis of the anticancer drug cisplatin: pitfalls in the interpretation of quantum chemical calculations. J Chem Theory Comput 2:103–106. https://doi.
org/10.1021/ct050229a
27. Besora M, Vidossich P, Lledos A, Ujaque G, Maseras F (2018) Calculation of reaction free
energies in solution: a comparison of current approaches. J Phys Chem A 122:1392–1399.
https://doi.org/10.1021/acs.jpca.7b11580
28. Besora M, Maseras F (2018) Microkinetic modeling in homogeneous catalysis. WIREs Comput
Mol Sci 8 (in press). https://doi.org/10.1002/wcms.1372
313
19. Dub PA, Henson NJ, Martin RL, Gordon JC (2014) Unravelling the mechanism of the asymmetric hydrogenation of acetophenone by [RuX 2 (diphosphine)(1,2-diamine)] catalysts. J Am
Chem Soc 136:3505–3521. https://doi.org/10.1021/ja411374j
20. Pavlova A, Meijer EJ (2012) Understanding the role of water in aqueous ruthenium-catalyzed
transfer hydrogenation of ketones. ChemPhysChem 13:3492–3496. https://doi.org/10.1002/
cphc.201200454
21. Tan EHP, Lloyd-Jones GC, Harvey JN, Lennox AJJ, Mills BM. [(RCN) 2 PdCl 2 ]-catalyzed
alkene isomerization: selective inhibition of migration reveals a non-hydride pathway
for E/Z interconversion. Angew Chem Int Ed 50:9602–9606. https://doi.org/10.1002/anie.
201103947
22. Robiette R, Aggarwal VK, Harvey JN (2007) Mechanism of the Morita-Baylis-Hillman reaction: a computational investigation. J Am Chem Soc 129:15513–15525. https://doi.org/10.
1021/ja0717865
23. Harvey JN (2010) Ab initio transition state theory for polar reactions in solution. Faraday
Discuss 145:487–505. https://doi.org/10.1039/b907340j
24. Plata RE, Singleton DA (2015) A case study of the mechanism of alcohol-mediated Morita
Baylis–Hillman reactions. The importance of experimental observations. J Am Chem Soc
137:3811–3826. https://doi.org/10.1021/ja5111392
25. Ho J, Coote ML (2010) A universal approach for continuum solvent pK a calculations: are we
there yet? Theor Chem Acc 125:3–21. https://doi.org/10.1007/s00214-009-0667-0
26. Lau JKC, Deubel DV (2006) Hydrolysis of the anticancer drug cisplatin: pitfalls in the interpretation of quantum chemical calculations. J Chem Theory Comput 2:103–106. https://doi.
org/10.1021/ct050229a
27. Besora M, Vidossich P, Lledos A, Ujaque G, Maseras F (2018) Calculation of reaction free
energies in solution: a comparison of current approaches. J Phys Chem A 122:1392–1399.
https://doi.org/10.1021/acs.jpca.7b11580
28. Besora M, Maseras F (2018) Microkinetic modeling in homogeneous catalysis. WIREs Comput
Mol Sci 8 (in press). https://doi.org/10.1002/wcms.1372