24
2 Computational Methods in Rh-Catalyzed C–H Functionalization
19. Cohen AJ, Handy NC (2001) Dynamic correlation. Mol Phys 99:607–615
20. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865–3868
21. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable
parameters: The PBE0 model. J Chem Phys 110:6158–6170
22. Adamo C, Barone V (1998) Exchange functionals with improved long-range behavior and
adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models.
J Chem Phys 108:664–675
23. Xu X, Goddard WA III (2004) From the cover: The X3LYP extended density functional for
accurate descriptions of nonbond interactions, spin states, and thermochemical properties.
PANS 101:2673–2677
24. Zhao Y, Schultz NE, Truhlar DG (2005) Exchange-correlation functional with broad accuracy
for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. J Chem Phys
123:161103
25. Zhao Y, Truhlar DG (2006) Comparative DFT study of van der Waals complexes: rare-gas
dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. J Phys Chem A 110:5121–
5129
26. Zhao Y, Truhlar DG (2007) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition
elements: two new functionals and systematic testing of four M06-class functionals and 12
other functionals. Theor Chem Acc 120:215–241
27. Zhao Y, Truhlar DG (2006) Density functional for spectroscopy: no long-range self-interaction
error, good performance for Rydberg and charge-transfer states, and better performance on
average than B3LYP for ground states. J Phys Chem A 110:13126–13130
28. Lynch BJ, Fast PL, Harris M, Truhlar DG (2000) Adiabatic connection for kinetics. J Phys
Chem A 104:4811–4815
29. Lingwood M, Hammond JR, Hrovat DA, Mayer JM, Borden WT (2006) MPW1K performs
much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled
electron transfer (PCET). J Chem Theory Comput 2:740–745
30. Grimme S (2006) Semiempirical hybrid density functional with perturbative second-order
correlation. J Chem Phys 124:034108–034123
31. Schwabe T, Grimme S (2006) Towards chemical accuracy for the thermodynamics of large
molecules: new hybrid density functionals including non-local correlation effects. Phys Chem
Chem Phys 8:4398–4401
32. Head-Gordon M, Pople JA, Frisch MJ (1988) MP2 energy evaluation by direct methods. Chem
Phys Lett 153:503–506
33. Cremer C (2002) Essentials of computational chemistry. Wiley, Chichester, United Kingdom
34. Niu S, Hall MB (2000) Theoretical studies on reactions of transition-metal complexes. Chem
Rev 100:353–406
35. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys Rev A 38:3098–3100
36. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37:785–789
37. Wiedemann SH, Lewis JC, Ellman JA, Bergman RG (2006) Experimental and computational
studies on the mechanism of N-heterocycle C–H activation by Rh(I). J Am Chem Soc 128:2452–
2462
38. Mai BK, Szabó KJ, Himo F (2018) Mechanisms of Rh-Catalyzed oxyfluorination and oxytrifluoromethylation of diazocarbonyl compounds with hypervalent fluoroiodine. ACS Catal
8:4483–4492
39. Cui C-X, Xu D, Ding B-W, Qu L-B, Zhang Y-P, Lan Y (2019) Benchmark study of popular
density functionals for calculating binding energies of three-center two-electron bonds. J
Comput Chem 40:657–670
40. Zhao Y, Truhlar DG (2008) Density functionals with broad applicability in chemistry. Acc
Chem Res 41:157–167
2 Computational Methods in Rh-Catalyzed C–H Functionalization
19. Cohen AJ, Handy NC (2001) Dynamic correlation. Mol Phys 99:607–615
20. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865–3868
21. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable
parameters: The PBE0 model. J Chem Phys 110:6158–6170
22. Adamo C, Barone V (1998) Exchange functionals with improved long-range behavior and
adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models.
J Chem Phys 108:664–675
23. Xu X, Goddard WA III (2004) From the cover: The X3LYP extended density functional for
accurate descriptions of nonbond interactions, spin states, and thermochemical properties.
PANS 101:2673–2677
24. Zhao Y, Schultz NE, Truhlar DG (2005) Exchange-correlation functional with broad accuracy
for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. J Chem Phys
123:161103
25. Zhao Y, Truhlar DG (2006) Comparative DFT study of van der Waals complexes: rare-gas
dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. J Phys Chem A 110:5121–
5129
26. Zhao Y, Truhlar DG (2007) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition
elements: two new functionals and systematic testing of four M06-class functionals and 12
other functionals. Theor Chem Acc 120:215–241
27. Zhao Y, Truhlar DG (2006) Density functional for spectroscopy: no long-range self-interaction
error, good performance for Rydberg and charge-transfer states, and better performance on
average than B3LYP for ground states. J Phys Chem A 110:13126–13130
28. Lynch BJ, Fast PL, Harris M, Truhlar DG (2000) Adiabatic connection for kinetics. J Phys
Chem A 104:4811–4815
29. Lingwood M, Hammond JR, Hrovat DA, Mayer JM, Borden WT (2006) MPW1K performs
much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled
electron transfer (PCET). J Chem Theory Comput 2:740–745
30. Grimme S (2006) Semiempirical hybrid density functional with perturbative second-order
correlation. J Chem Phys 124:034108–034123
31. Schwabe T, Grimme S (2006) Towards chemical accuracy for the thermodynamics of large
molecules: new hybrid density functionals including non-local correlation effects. Phys Chem
Chem Phys 8:4398–4401
32. Head-Gordon M, Pople JA, Frisch MJ (1988) MP2 energy evaluation by direct methods. Chem
Phys Lett 153:503–506
33. Cremer C (2002) Essentials of computational chemistry. Wiley, Chichester, United Kingdom
34. Niu S, Hall MB (2000) Theoretical studies on reactions of transition-metal complexes. Chem
Rev 100:353–406
35. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys Rev A 38:3098–3100
36. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37:785–789
37. Wiedemann SH, Lewis JC, Ellman JA, Bergman RG (2006) Experimental and computational
studies on the mechanism of N-heterocycle C–H activation by Rh(I). J Am Chem Soc 128:2452–
2462
38. Mai BK, Szabó KJ, Himo F (2018) Mechanisms of Rh-Catalyzed oxyfluorination and oxytrifluoromethylation of diazocarbonyl compounds with hypervalent fluoroiodine. ACS Catal
8:4483–4492
39. Cui C-X, Xu D, Ding B-W, Qu L-B, Zhang Y-P, Lan Y (2019) Benchmark study of popular
density functionals for calculating binding energies of three-center two-electron bonds. J
Comput Chem 40:657–670
40. Zhao Y, Truhlar DG (2008) Density functionals with broad applicability in chemistry. Acc
Chem Res 41:157–167