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Journal of Computational Chemistry

Volumn 33, Issue 11, 2012, Pages 1091-1100

A TDDFT investigation of bay substituted perylenediimides: Absorption and intersystem crossing

(3) Quartarolo, Angelo Domenico a Chiodo, Sandro Giuseppe a Russo, Nino a

a UNIVERSITY OF CALABRIA (Italy)

Author keywords

intersystem crossing; photodynamic therapy; substituted perylenediimides; TDDFT

Indexed keywords

ABSORPTION MAXIMA; ACTION MECHANISMS; BASIS SETS; CONFORMATIONAL STRUCTURES; DENSITY FUNCTIONAL THEORIES (DFT); ELECTRONIC SPECTRUM; EXCHANGE-CORRELATION FUNCTIONALS; INTERSYSTEM CROSSING; MATRIX ELEMENTS; ORGANIC MATERIALS; PARENT MOLECULES; PERYLENEDIIMIDES; PHOTOTHERAPY; SPIN ORBITS; TDDFT; TIME-DEPENDENT DFT; TRIPLET ENERGY; VISIBLE REGION; VISIBLE SPECTRA;

PHOTODYNAMIC THERAPY; PHOTOSENSITIZERS;

IONIZATION POTENTIAL;

DRUG DERIVATIVE; IMIDE; PERYLENE; PERYLENEDIIMIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; TIME;

IMIDES; MOLECULAR STRUCTURE; PERYLENE; QUANTUM THEORY; TIME FACTORS;

EID: 84859104309 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.22914 Document Type: Article

Times cited : (24)

References (60)

1
- 0003618280
- 2nd ed. Wiley-VCH: Weiheim.
- W. Herbst, K. Hunger, Industrial Organic Pigments, 2nd ed.; Wiley-VCH: Weiheim, 1997.
- (1997) Industrial Organic Pigments
- Herbst, W.¹ Hunger, K.²

2
- 0032663479
- M. A. Angadi, D. Gosztola, M. R. Wasielewski, Mater. Sci. Eng. B 1999, 63, 191.
- (1999) Mater. Sci. Eng. B , vol.63 , pp. 191
- Angadi, M.A.¹ Gosztola, D.² Wasielewski, M.R.³

3
- 0001476746
- P. Ranke, I. Bleyl, J. Simmerer, D. Haarer, A. Bacher, H. W. Schmidt, Appl. Phys. Lett. 1997, 71, 1332.
- (1997) Appl. Phys. Lett. , vol.71 , pp. 1332
- Ranke, P.¹ Bleyl, I.² Simmerer, J.³ Haarer, D.⁴ Bacher, A.⁵ Schmidt, H.W.⁶

4
- 0037816260
- M. J. Ahrens, M. J. Fuller, M. R. Wasielewski, Chem. Mater. 2003, 15, 2684.
- (2003) Chem. Mater. , vol.15 , pp. 2684
- Ahrens, M.J.¹ Fuller, M.J.² Wasielewski, M.R.³

5
- 0000396351
- R. Gvishi, R. Reisfeld, Z. Brushtein, Chem. Phys. Lett. 1993, 213, 338.
- (1993) Chem. Phys. Lett. , vol.213 , pp. 338
- Gvishi, R.¹ Reisfeld, R.² Brushtein, Z.³

6
- 77956106403
- Z.-L. Guan, J. B. Kim, H. Wang, C. Jaye, D. A. Fischer, Y.-L. Loo, A. Kahn, Org. Electron. 2010, 11, 1779.
- (2010) Org. Electron. , vol.11 , pp. 1779
- Guan, Z.-L.¹ Kim, J.B.² Wang, H.³ Jaye, C.⁴ Fischer, D.A.⁵ Loo, Y.-L.⁶ Kahn, A.⁷

7
- 33847797254
- F. B. Kooistra, J. Knol, F. Kastenberg, L. M. Popescu, W. J. H. Verhees, J. M. Kroon, J. C. Hummelen, Org. Lett. 2007, 9, 551.
- (2007) Org. Lett. , vol.9 , pp. 551
- Kooistra, F.B.¹ Knol, J.² Kastenberg, F.³ Popescu, L.M.⁴ Verhees, W.J.H.⁵ Kroon, J.M.⁶ Hummelen, J.C.⁷

8
- 34250901082
- X. Zhan, Z. A. Tan, B. Domercq, Z. An, X. Zhang, S. Barlow, Y. Li, D. Zhu, B. Kippelen, S. R. Marder, J. Am. Chem. Soc. 2007, 129, 7246.
- (2007) J. Am. Chem. Soc. , vol.129 , pp. 7246
- Zhan, X.¹ Tan, Z.A.² Domercq, B.³ An, Z.⁴ Zhang, X.⁵ Barlow, S.⁶ Li, Y.⁷ Zhu, D.⁸ Kippelen, B.⁹ Marder, S.R.¹⁰

9
- 0346814452
- K. Y. Law, Chem. Rev. 1993, 93, 449.
- (1993) Chem. Rev. , vol.93 , pp. 449
- Law, K.Y.¹

10
- 4143054780
- F. Würthner, Chem. Commun. 2004, 14, 1564.
- (2004) Chem. Commun. , vol.14 , pp. 1564
- Würthner, F.¹

11
- 33845281124
- W. E. Ford, P. V. Kamat, J. Phys. Chem. 1987, 91, 6373.
- (1987) J. Phys. Chem. , vol.91 , pp. 6373
- Ford, W.E.¹ Kamat, P.V.²

12
- 0037031637
- K. Tornizaki, R. S. Loewe, C. Kirmaier, J. K. Schwartz, J. L. Retsek, D. F. Bocian, D. Holten, J. S. Lindsey, J. Org. Chem. 2002, 67, 6519.
- (2002) J. Org. Chem. , vol.67 , pp. 6519
- Tornizaki, K.¹ Loewe, R.S.² Kirmaier, C.³ Schwartz, J.K.⁴ Retsek, J.L.⁵ Bocian, D.F.⁶ Holten, D.⁷ Lindsey, J.S.⁸

13
- 0037139483
- R. Gronheid, J. Hofkens, F. Kohn, T. Weil, E. Reuther, K. Müllen, F. C. D. Schryver, J. Am. Chem. Soc. 2002, 124, 2418.
- (2002) J. Am. Chem. Soc. , vol.124 , pp. 2418
- Gronheid, R.¹ Hofkens, J.² Kohn, F.³ Weil, T.⁴ Reuther, E.⁵ Müllen, K.⁶ Schryver, F.C.D.⁷

14
- 34547291227
- A. J. Jimènez, F. Spänig, M. S. Rodríguez-Morgade, S. Cai, S. Fukuzumi, D. M. Guldi, T. Torres, Org. Lett. 2007, 9, 2481.
- (2007) Org. Lett. , vol.9 , pp. 2481
- Jimènez, A.J.¹ Spänig, F.² Rodríguez-Morgade, M.S.³ Cai, S.⁴ Fukuzumi, S.⁵ Guldi, D.M.⁶ Torres, T.⁷

15
- 0035143639
- I. J. MacDonald, T. J. Dougherty, J. Porphyr. Phthaloc. 2001, 5, 105.
- (2001) J. Porphyr. Phthaloc. , vol.5 , pp. 105
- MacDonald, I.J.¹ Dougherty, T.J.²

16
- 0037711396
- D. E. J. G. J. Dolmans, D. Fukumura, R. K. Jain, Nat. Rev. Cancer 2003, 3, 380.
- (2003) Nat. Rev. Cancer , vol.3 , pp. 380
- Dolmans, D.E.J.G.J.¹ Fukumura, D.² Jain, R.K.³

17
- 13644263744
- R. D. Allison, G. H. Downie, R. Cuenca, X. Hu, C. J. H. Childs, C. H. Sibata, Photodiagn. Photodyn. 2004, 1, 27.
- (2004) Photodiagn. Photodyn. , vol.1 , pp. 27
- Allison, R.D.¹ Downie, G.H.² Cuenca, R.³ Hu, X.⁴ Childs, C.J.H.⁵ Sibata, C.H.⁶

18
- 0003901201
- In; Gordon & Breach Science Publishers: Amsterdam
- R. Bonnett, In Chemical Aspects of Photodynamic Therapy; Gordon & Breach Science Publishers: Amsterdam, 2000; pp. 1-289.
- (2000) Chemical Aspects of Photodynamic Therapy , pp. 1-289
- Bonnett, R.¹

19
- 0038322621
- C. Schweitzer, R. Schmidt, Chem. Rev. 2003, 103, 1685.
- (2003) Chem. Rev. , vol.103 , pp. 1685
- Schweitzer, C.¹ Schmidt, R.²

20
- 78649615690
- P. Ogilby, Photochem. Photobiol. Sci. 2010, 9, 1543.
- (2010) Photochem. Photobiol. Sci. , vol.9 , pp. 1543
- Ogilby, P.¹

21
- 77954915684
- P. Ogilby, Chem. Soc. Rev. 2010, 39, 3181.
- (2010) Chem. Soc. Rev. , vol.39 , pp. 3181
- Ogilby, P.¹

22
- 33845659546
- F. Würthner, F. Pure, Appl. Chem. 2006, 78, 2341.
- (2006) Appl. Chem. , vol.78 , pp. 2341
- Würthner, F.¹ Pure, F.²

23
- 56849104311
- E. Fron, G. Schweitzer, P. Osswald, F. Würthner, P. Marsal, D. Beljonne, K. Müllen, F. De Schryver, M. Van der Auweraer, Photochem. Photobiol. Sci. 2008, 7, 1509.
- (2008) Photochem. Photobiol. Sci. , vol.7 , pp. 1509
- Fron, E.¹ Schweitzer, G.² Osswald, P.³ Würthner, F.⁴ Marsal, P.⁵ Beljonne, D.⁶ Müllen, K.⁷ De Schryver, F.⁸ Van Der Auweraer, M.⁹

24
- 79953873151
- C. Huang, S. Barlow, S. R. Marder, J. Org. Chem. 2011, 76, 2386.
- (2011) J. Org. Chem. , vol.76 , pp. 2386
- Huang, C.¹ Barlow, S.² Marder, S.R.³

25
- 0033600774
- Y. Zhao, M. R. Wasielewski, Tetrahedron Lett. 1999, 40, 7047.
- (1999) Tetrahedron Lett. , vol.40 , pp. 7047
- Zhao, Y.¹ Wasielewski, M.R.²

26
- 0029127910
- H. Langhals, G. Schönmann, L. Feller, Tetrahedron Lett. 1995, 36, 6423.
- (1995) Tetrahedron Lett. , vol.36 , pp. 6423
- Langhals, H.¹ Schönmann, G.² Feller, L.³

27
- 78649537586
- T. Weil, T. Vosch, J. Hofkens, K. Peneva, K. Müllen, Angew. Chem. Int. Ed. 2010, 49, 9068.
- (2010) Angew. Chem. Int. Ed. , vol.49 , pp. 9068
- Weil, T.¹ Vosch, T.² Hofkens, J.³ Peneva, K.⁴ Müllen, K.⁵

28
- 22244452966
- F. Yukruk, L. A. Dogan, D. Guc, E. U. Akkaya, Org. Lett. 2005, 14, 2885.
- (2005) Org. Lett. , vol.14 , pp. 2885
- Yukruk, F.¹ Dogan, L.A.² Guc, D.³ Akkaya, E.U.⁴

29
- 0003849463
- In; J. M. Seminario, Ed.; Elsevier: Amsterdam
- M. E. Casida, In Recent Developments and Applications in Density-Functional Theory;, J. M. Seminario, Ed.; Elsevier: Amsterdam, 1996; pp. 155-192.
- (1996) Recent Developments and Applications in Density-Functional Theory , pp. 155-192
- Casida, M.E.¹

30
- 70349748795
- M. E. Casida, J. Mol. Struct. (Theochem) 2009, 914, 3.
- (2009) J. Mol. Struct. (Theochem) , vol.914 , pp. 3
- Casida, M.E.¹

31
- 0004344770
- In; Benjamin: Menlo Park
- N. J. Turro, In Modern Molecular Photochemistry; Benjamin: Menlo Park, 1978; pp. 153-198.
- (1978) Modern Molecular Photochemistry , pp. 153-198
- Turro, N.J.¹

32
- 41549152017
- S. Chiodo, N. Russo, J. Comput. Chem. 2008, 29, 912.
- (2008) J. Comput. Chem. , vol.29 , pp. 912
- Chiodo, S.¹ Russo, N.²

33
- 64549102069
- S. G. Chiodo, N. Russo, J. Comput. Chem. 2009, 30, 832.
- (2009) J. Comput. Chem. , vol.30 , pp. 832
- Chiodo, S.G.¹ Russo, N.²

34
- 77950296045
- S. G. Chiodo, N. Russo, Chem. Phys. Lett. 2010, 490, 90.
- (2010) Chem. Phys. Lett. , vol.490 , pp. 90
- Chiodo, S.G.¹ Russo, N.²

35
- 77957967363
- A. D. Quartarolo, S. G. Chiodo, N. Russo, J. Chem. Theory Comput. 2010, 6, 3176.
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 3176
- Quartarolo, A.D.¹ Chiodo, S.G.² Russo, N.³

36
- 0003407386
- Plenum: New York.
- H. A. Bethe, E. E. Salpeter, Quantum Mechanics of the One and Two Electron Atoms; Plenum: New York, 1977.
- (1977) Quantum Mechanics of the One and Two Electron Atoms
- Bethe, H.A.¹ Salpeter, E.E.²

37
- 0004076664
- Clarendon: Oxford.
- D. M. Brink, G. R. Satchler, Angular Momentum; Clarendon: Oxford, 1968.
- (1968) Angular Momentum
- Brink, D.M.¹ Satchler, G.R.²

38
- 4243539377
- R. Ahlrichs, M. Bär, M. Häser, M. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165.
- (1989) Chem. Phys. Lett. , vol.162 , pp. 165
- Ahlrichs, R.¹ Bär, M.² Häser, M.³ Horn, M.⁴ Kölmel, C.⁵

39
- 0000189651
- A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

40
- 0001475454
- C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158.
- (1999) J. Chem. Phys. , vol.110 , pp. 6158
- Adamo, C.¹ Barone, V.²

41
- 34948835162
- R. C. Guedes, L. A. Eriksson, Photochem. Photobiol. Sci. 2007, 6, 1089.
- (2007) Photochem. Photobiol. Sci. , vol.6 , pp. 1089
- Guedes, R.C.¹ Eriksson, L.A.²

42
- 67849118681
- A. D. Quartarolo, E. Sicilia, N. Russo, J. Chem. Theory Comput. 2009, 5, 1849.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 1849
- Quartarolo, A.D.¹ Sicilia, E.² Russo, N.³

43
- 70449350937
- D. Jacquemin, V. Wathelet, E. A. Perpète, C. Adamo, J. Chem. Theory Comput. 2009, 5, 2420.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 2420
- Jacquemin, D.¹ Wathelet, V.² Perpète, E.A.³ Adamo, C.⁴

44
- 80051656172
- R. Send, M. Kühn, F. Furche, J. Chem. Theory Comput. 2011, 7, 2376.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 2376
- Send, R.¹ Kühn, M.² Furche, F.³

45
- 73149117000
- Available at. Accessed on 25 April 2011.
- S. I. Gorelsky, SWizard program, revision 4.6, Available at. Accessed on 25 April 2011.
- SWizard Program, Revision 4.6
- Gorelsky, S.I.¹

46
- 26344435738
- A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
- (1992) J. Chem. Phys. , vol.97 , pp. 2571
- Schäfer, A.¹ Horn, H.² Ahlrichs, R.³

47
- 0003395607
- In, 2nd ed. Wiley: New York.
- C. J. Cramer, In Essentials of Computational Chemistry Theories and Models, 2nd ed.; Wiley: New York, 2005.
- (2005) Essentials of Computational Chemistry Theories and Models
- Cramer, C.J.¹

48
- 84961980743
- A. Klamt, G. Schüürmann, J. Chem. Soc. Perkin Trans. 2 1993, 5, 799.
- (1993) J. Chem. Soc. Perkin Trans. 2 , vol.5 , pp. 799
- Klamt, A.¹ Schüürmann, G.²

49
- 0031480212
- K. Gustav, M. Leonhardt, H. Port, Monatsh. Chem. 1997, 128, 105.
- (1997) Monatsh. Chem. , vol.128 , pp. 105
- Gustav, K.¹ Leonhardt, M.² Port, H.³

50
- 0000720120
- M. Adachi, Y. Murata, S. Nakamura, J. Phys. Chem. 1995, 99, 14240.
- (1995) J. Phys. Chem. , vol.99 , pp. 14240
- Adachi, M.¹ Murata, Y.² Nakamura, S.³

51
- 33745562103
- E. Engel, K. Schmidt, D. Beljonne, J.-L. Brédas, J. Assa, H. Fröb, K. Leo, M. Hoffmann, Phys. Rev. B 2006, 73, 245216.
- (2006) Phys. Rev. B , vol.73 , pp. 245216
- Engel, E.¹ Schmidt, K.² Beljonne, D.³ Brédas, J.-L.⁴ Assa, J.⁵ Fröb, H.⁶ Leo, K.⁷ Hoffmann, M.⁸

52
- 34250854007
- A. Clark, C. Qin, A. D. Q. Li, J. Am. Chem. Soc. 2007, 129, 7586.
- (2007) J. Am. Chem. Soc. , vol.129 , pp. 7586
- Clark, A.¹ Qin, C.² Li, A.D.Q.³

53
- 75749106212
- F. P. Diehl, C. Roos, H.-C. Jankowiak, R. Berger, A. Köhn, G. Diezemann, T. Basché, J. Phys. Chem. B, 2010, 114, 1638.
- (2010) J. Phys. Chem. B , vol.114 , pp. 1638
- Diehl, F.P.¹ Roos, C.² Jankowiak, H.-C.³ Berger, R.⁴ Köhn, A.⁵ Diezemann, G.⁶ Basché, T.⁷

54
- 0038077223
- A. Y. Kobitski, R. Scholz, D. R. T. Zahn, J. Mol. Struct. (Theochem) 2003, 625, 39.
- (2003) J. Mol. Struct. (Theochem) , vol.625 , pp. 39
- Kobitski, A.Y.¹ Scholz, R.² Zahn, D.R.T.³

55
- 84859110722
- F. Jürgen, Dyes Pigments 2010, 84, 36.
- (2010) Dyes Pigments , vol.84 , pp. 36
- Jürgen, F.¹

56
- 33846242192
- Z. Chen, U. Baumeister, C. Tschierske, F. Würthner, Chem. Eur. J. 2007, 13, 450.
- (2007) Chem. Eur. J. , vol.13 , pp. 450
- Chen, Z.¹ Baumeister, U.² Tschierske, C.³ Würthner, F.⁴

57
- 11644266970
- R. S. Mulliken, J. Chem. Phys. 1955, 23, 1833.
- (1955) J. Chem. Phys. , vol.23 , pp. 1833
- Mulliken, R.S.¹

58
- 0000488763
- M. J. Travers, D. C. Cowles, G. B. Ellison, Chem. Phys. Lett. 1989, 164, 449.
- (1989) Chem. Phys. Lett. , vol.164 , pp. 449
- Travers, M.J.¹ Cowles, D.C.² Ellison, G.B.³

59
- 0003919078
- Nostrand Reinhold (Van): New York.
- K. P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure. Part IV. Constants of Diatomic Molecules; Nostrand Reinhold (Van): New York, 1979.
- (1979) Molecular Spectra and Molecular Structure. Part IV. Constants of Diatomic Molecules
- Huber, K.P.¹ Herzberg, G.²

60
- 0003453901
- In, 2nd ed. Van Nostrand Reinhold: New York
- G. Herzberg, In Spectra of Diatomic Molecules, 2nd ed.; Van Nostrand Reinhold: New York, 1950; pp. 344-346.
- (1950) Spectra of Diatomic Molecules , pp. 344-346
- Herzberg, G.¹

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