have presented four successful applications of this type of calculations covering a
variety of representative cases. Both photocatalytic processes and photoactivated
reactions can be computed, and calculations can provide new mechanistic insight
into the processes. The short -term future should be an increased number of the
contributions of computational chemistry to photoactivated processes.
References
1. Schultz DM, Yoon TP (2014) Science 343:985
2. Oelgemöller M (2016) Chem Rev 116:9664
3. Bach T, Hehn JP (2011) Angew Chem Int Ed 50:1000
4. Snyder JA, Grüninger P, Bettinger HF, Bragg AE (2017) J Phys Chem A 121:5136
5. Prier CK, Rankic DA, MacMillan DWC (2013) Chem Rev 113:5322
6. Yoon TP, Ischay MA, Du J (2010) Nat Chem 2:527
7. Arias-Rotondo DM, McCusker JK (2016) Chem Soc Rev 45:5803
8. Flamigni L, Barbieri A, Sabatini C, Ventura B, Barigelletti F (2007) Top Curr Chem 281:143
9. Pirtsch M, Paria S, Matsuno T, Isobe H, Reiser O (2012) Chemistry 18:7336
10. Revol G, McCallum T, Morin M, Gagosz F, Barriault L (2013) Angew Chem Int Ed 52:13342
11. Gualandi A, Marchini M, Mengozzi L, Natali M, Lucarini M, Ceroni P, Cozzi PG (2015) ACS
Catal 5:5927
12. Kainz QM, Matier CD, Batoszewicz A, Zultanksi SL, Peters JC, Fu GC (2016) Science 351:681
13. Discekici EH, Treat NJ, Poelma SO, Mattson KM, Hudson ZM, Luo Y, Hawker CJ, Read de
Alaniz J (2015) Chem Commun 51:1170
14. Hedstrand DM, Kruizinga WH, Kellogg RM (1978) Tetrahedron Lett 19:1255
15. Nicewicz DA, MacMillan DWC (2008) Science 322:77
16. Ischay MA, Anzovino ME, Du J, Yoon TP (2008) J Am Chem Soc 130:12886
17. Skubi KL, Blum TR, Yoon TP (2016) Chem Rev 116:1003
18. Hopkinson MN, Sahoo B, Li J-L, Glorius F (2014) Chem Eur J 20:3874
19. Romero NA, Nicewicz DA (2016) Chem Rev 116:10075
20. Levin MD, Kim S, Toste FD (2016) ACS Cent Sci 2:293
21. Tucker JW, Stephenson CRJ (2012) J Org Chem 77:1617
22. Dexter DL (1953) J Chem Phys 21:836
23. Sameera WMC, Maseras F (2012) WIREs Comp Mol Sci 2:375
24. Thiel W (2014) Angew Chem Int Ed 53:8605
25. Sperger T, Sanhueza JA, Kalvet I, Schoenebec F (2015) Chem Rev 115:9532
26. Seihwan A, Hong M, Sundarajan M, Ess DH, Baik MH (2019) Chem Rev 119:6509
27. Ross BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157
28. Finley J, Malmqvist P-Å, Roos BO (2011) Chem Phys Lett 288:299
29. Daniel C (2015) Coord Chem Rev 282:19
30. Santoro F, Jacquemin D (2016) WIREs Comp Mol Sci 6:460
31. Koch W, Holthausen MC (2001) A chemist’s guide to density functional theory. Wiley-VCH,
Verlag GmbH, Weinheim, pp 41–64
32. Gutierrez O, Tellis JC, Primer DN, Molander GA, Kozlowski MC (2015) J Am Chem Soc
137:4896
33. Lim C-H, Kudisch M, Liu B, Mikaye GM (2018) J Am Chem Soc 140:7667
34. Qi Z-H, Ma J (2018) ACS Catal 8:1456
35. Petersilka M, Gossmann UJ, Gross EKU (1996) Phys Rev Lett 76:1212
36. Tellis JC, Kelly CB, Primer DN, Jouffroy M, Patel NR, Molander GA (2016) Acc Chem Res
49:1429
37. Karakaya I, Primer DN, Molander GA (2015) Org Lett 17:3294
Computational Modeling of Selected Photoactivated Processes
151
variety of representative cases. Both photocatalytic processes and photoactivated
reactions can be computed, and calculations can provide new mechanistic insight
into the processes. The short -term future should be an increased number of the
contributions of computational chemistry to photoactivated processes.
References
1. Schultz DM, Yoon TP (2014) Science 343:985
2. Oelgemöller M (2016) Chem Rev 116:9664
3. Bach T, Hehn JP (2011) Angew Chem Int Ed 50:1000
4. Snyder JA, Grüninger P, Bettinger HF, Bragg AE (2017) J Phys Chem A 121:5136
5. Prier CK, Rankic DA, MacMillan DWC (2013) Chem Rev 113:5322
6. Yoon TP, Ischay MA, Du J (2010) Nat Chem 2:527
7. Arias-Rotondo DM, McCusker JK (2016) Chem Soc Rev 45:5803
8. Flamigni L, Barbieri A, Sabatini C, Ventura B, Barigelletti F (2007) Top Curr Chem 281:143
9. Pirtsch M, Paria S, Matsuno T, Isobe H, Reiser O (2012) Chemistry 18:7336
10. Revol G, McCallum T, Morin M, Gagosz F, Barriault L (2013) Angew Chem Int Ed 52:13342
11. Gualandi A, Marchini M, Mengozzi L, Natali M, Lucarini M, Ceroni P, Cozzi PG (2015) ACS
Catal 5:5927
12. Kainz QM, Matier CD, Batoszewicz A, Zultanksi SL, Peters JC, Fu GC (2016) Science 351:681
13. Discekici EH, Treat NJ, Poelma SO, Mattson KM, Hudson ZM, Luo Y, Hawker CJ, Read de
Alaniz J (2015) Chem Commun 51:1170
14. Hedstrand DM, Kruizinga WH, Kellogg RM (1978) Tetrahedron Lett 19:1255
15. Nicewicz DA, MacMillan DWC (2008) Science 322:77
16. Ischay MA, Anzovino ME, Du J, Yoon TP (2008) J Am Chem Soc 130:12886
17. Skubi KL, Blum TR, Yoon TP (2016) Chem Rev 116:1003
18. Hopkinson MN, Sahoo B, Li J-L, Glorius F (2014) Chem Eur J 20:3874
19. Romero NA, Nicewicz DA (2016) Chem Rev 116:10075
20. Levin MD, Kim S, Toste FD (2016) ACS Cent Sci 2:293
21. Tucker JW, Stephenson CRJ (2012) J Org Chem 77:1617
22. Dexter DL (1953) J Chem Phys 21:836
23. Sameera WMC, Maseras F (2012) WIREs Comp Mol Sci 2:375
24. Thiel W (2014) Angew Chem Int Ed 53:8605
25. Sperger T, Sanhueza JA, Kalvet I, Schoenebec F (2015) Chem Rev 115:9532
26. Seihwan A, Hong M, Sundarajan M, Ess DH, Baik MH (2019) Chem Rev 119:6509
27. Ross BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157
28. Finley J, Malmqvist P-Å, Roos BO (2011) Chem Phys Lett 288:299
29. Daniel C (2015) Coord Chem Rev 282:19
30. Santoro F, Jacquemin D (2016) WIREs Comp Mol Sci 6:460
31. Koch W, Holthausen MC (2001) A chemist’s guide to density functional theory. Wiley-VCH,
Verlag GmbH, Weinheim, pp 41–64
32. Gutierrez O, Tellis JC, Primer DN, Molander GA, Kozlowski MC (2015) J Am Chem Soc
137:4896
33. Lim C-H, Kudisch M, Liu B, Mikaye GM (2018) J Am Chem Soc 140:7667
34. Qi Z-H, Ma J (2018) ACS Catal 8:1456
35. Petersilka M, Gossmann UJ, Gross EKU (1996) Phys Rev Lett 76:1212
36. Tellis JC, Kelly CB, Primer DN, Jouffroy M, Patel NR, Molander GA (2016) Acc Chem Res
49:1429
37. Karakaya I, Primer DN, Molander GA (2015) Org Lett 17:3294
Computational Modeling of Selected Photoactivated Processes
151