Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexes

Chemistry - A European Journal

Volumn 19, Issue 47, 2013, Pages 15955-15963

  Coe, Benjamin J ^a   Avramopoulos, Aggelos ^b   Papadopoulos, Manthos G ^b   Pierloot, Kristine ^c   Vancoillie, Steven ^c   Reis, Heribert ^b  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b INSTITUTE OF BIOLOGY   (Greece)

^c UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

density functional caclulations; molecular switches; nonlinear optics; ruthenium complexes

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; EXCITED STATES; NONLINEAR OPTICS; RUTHENIUM;

DENSITY FUNCTIONALS; ELECTRONIC ABSORPTION SPECTRA; HYPER RAYLEIGH SCATTERING; METAL TO LIGAND CHARGE TRANSFERS; MOLECULAR SWITCHES; RUTHENIUM COMPLEXES; SECOND ORDER PERTURBATION THEORY; TWO-STATE APPROXIMATION;

RUTHENIUM COMPOUNDS;

COORDINATION COMPOUND; LIGAND; RUTHENIUM;

ARTICLE; CHEMISTRY; DENSITY FUNCTIONAL CACLULATIONS; GAS; MOLECULAR SWITCHES; NONLINEAR OPTICS; QUANTUM THEORY; RUTHENIUM COMPLEXES; SYNTHESIS; THEORETICAL MODEL;

DENSITY FUNCTIONAL CACLULATIONS; MOLECULAR SWITCHES; NONLINEAR OPTICS; RUTHENIUM COMPLEXES;

COORDINATION COMPLEXES; GASES; LIGANDS; MODELS, THEORETICAL; QUANTUM THEORY; RUTHENIUM;

EID: 84894067985     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201301380     Document Type: Article

References (126)

1. J. Zyss, Molecular Nonlinear Optics: Materials, Physics and Devices, Academic Press, Boston, 1994
2. Ch. Bosshard, K. Sutter, Ph. Prêtre, J. Hulliger, M. Flörsheimer, P. Kaatz, P. Günter, Organic Nonlinear Optical Materials: Advances in Nonlinear Optics, Vol.1., Gordon & Breach, Amsterdam, 1995
3. Nonlinear Optics of Organic Molecules and Polymers (Eds.:, H.S. Nalwa, S. Miyata,), CRC, Boca Raton 1997
4. S. R. Marder, Chem. Commun. 2006, 131-134
5. Nonlinear Optical Properties of Matter: From Molecules to Condensed Phases (Eds.:, M.G. Papadopoulos, J. Leszczynski, A.J. Sadlej,), Springer, Dordrecht, 2006.
6. H. LeBozec, T. Renouard, Eur. J. Inorg. Chem. 2000, 229-239
7. S. Barlow, S. R. Marder, Chem. Commun. 2000, 1555-1562
8. P. G. Lacroix, Eur. J. Inorg. Chem. 2001, 339-348
9. S. DiBella, Chem. Soc. Rev. 2001, 30, 355-366
10. E. Goovaerts, W. E. Wenseleers, M. H. Garcia, G. H. Cross, in Handbook of Advanced Electronic and Photonic Materials and Devices, Vol.9 (Ed.:, H.S. Nalwa,), Academic Press, San Diego, 2001, pp. 127-191
11. B. J. Coe, in Comprehensive Coordination ChemistryII, Vol.9 (Eds.:, J.A. McCleverty, T.J. Meyer,), Elsevier, Oxford, 2004, pp. 621-687
12. O. Maury, H. LeBozec, Acc. Chem. Res. 2005, 38, 691-704
13. E. Cariati, M. Pizzotti, D. Roberto, F. Tessore, R. Ugo, Coord. Chem. Rev. 2006, 250, 1210-1233
14. B. J. Coe, Acc. Chem. Res. 2006, 39, 383-393
15. M. E. Thompson, P. E. Djurovich, S. Barlow, S. Marder, in Comprehensive Organometallic ChemistryIII, Vol.12 (Eds.:, R.H. Crabtree, D.M.P. Mingos,), Elsevier, Oxford, 2006, pp. 101-194
16. C. Zhang, Y.-L. Song, X. Wang, Coord. Chem. Rev. 2007, 251, 111-141
17. J. P. Morrall, G. T. Dalton, M. G. Humphrey, M. Samoc, Adv. Organomet. Chem. 2007, 55, 61-136
18. C. Andraud, O. Maury, Eur. J. Inorg. Chem. 2009, 4357-4371
19. S. DiBella, C. Dragonetti, M. Pizzotti, D. Roberto, F. Tessore, R. Ugo, Top. Organomet. Chem. 2010, 28, 1-55
20. O. Maury, H. Le Bozec, in Molecular Materials (Eds.:, D.W. Bruce, D. O'Hare, R.I. Walton,), Wiley, Chichester, 2010, pp. 1-59
21. B. J. Coe, Coord. Chem. Rev. 2013, 257, 1438-1458.
22. B. J. Coe, Chem. Eur. J. 1999, 5, 2464-2471
23. I. Asselberghs, K. Clays, A. Persoons, M. D. Ward, J. A. McCleverty, J. Mater. Chem. 2004, 14, 2831-2839
24. K. A. Green, M. P. Cifuentes, M. Samoc, M. G. Humphrey, Coord. Chem. Rev. 2011, 255, 2530-2541.
25. B. J. Coe, S. Houbrechts, I. Asselberghs, A. Persoons, Angew. Chem. 1999, 111, 377-380
26. Angew. Chem. Int. Ed. 1999, 38, 366-369.
27. L. Boubekeur-Lecaque, B. J. Coe, K. Clays, S. Foerier, T. Verbiest, I. Asselberghs, J. Am. Chem. Soc. 2008, 130, 3286-3287
28. L. Boubekeur-Lecaque, B. J. Coe, J. A. Harris, M. Helliwell, I. Asselberghs, K. Clays, S. Foerier, T. Verbiest, Inorg. Chem. 2011, 50, 12886-12899.
29. I. Asselberghs, K. Clays, A. Persoons, A. M. McDonagh, M. D. Ward, J. A. McCleverty, Chem. Phys. Lett. 2003, 368, 408-411
30. C. Sporer, I. Ratera, D. Ruiz-Molina, Y.-X. Zhao, J. Vidal-Gancedo, K. Wurst, P. Jaitner, K. Clays, A. Persoons, C. Rovira, J. Veciana, Angew. Chem. 2004, 116, 5378-5381
31. Angew. Chem. Int. Ed. 2004, 43, 5266-5268
32. M. P. Cifuentes, C. E. Powell, J. P. Morrall, A. M. McDonagh, N. T. Lucas, M. G. Humphrey, M. Samoc, S. Houbrechts, I. Asselberghs, K. Clays, A. Persoons, T. Isoshima, J. Am. Chem. Soc. 2006, 128, 10819-10832
33. M. Samoc, N. Gauthier, M. P. Cifuentes, F. Paul, C. Lapinte, M. G. Humphrey, Angew. Chem. 2006, 118, 7536-7539
34. Angew. Chem. Int. Ed. 2006, 45, 7376-7379
35. G. T. Dalton, M. P. Cifuentes, S. Petrie, R. Stranger, M. G. Humphrey, M. Samoc, J. Am. Chem. Soc. 2007, 129, 11882-11883
36. A. Wahab, M. Bhattacharya, S. Ghosh, A. G. Samuelson, P. K. Das, J. Phys. Chem. B 2008, 112, 2842-2847
37. W. Guan, G.-C. Yang, C.-G. Liu, P. Song, L. Fang, L. Yan, Z.-M. Su, Inorg. Chem. 2008, 47, 5245-5252
38. N. Gauthier, G. Argouarch, F. Paul, L. Toupet, A. Ladjarafi, K. Costuas, J.-F. Halet, M. Samoc, M. P. Cifuentes, T. C. Corkery, M. G. Humphrey, Chem. Eur. J. 2011, 17, 5561-5577.
39. V. Aubert, V. Guerchais, E. Ishow, K. Hoang-Thi, I. Ledoux, K. Nakatani, H. LeBozec, Angew. Chem. 2008, 120, 587-590
40. Angew. Chem. Int. Ed. 2008, 47, 577-580
41. Z.-H. Chen, S. Dong, C. Zhong, Z. Zhang, L.-H. Niu, Z.-Y. Li, F.-S. Zhang, J. Photochem. Photobiol. A 2009, 206, 213-219
42. K. A. Green, M. P. Cifuentes, T. C. Corkery, M. Samoc, M. G. Humphrey, Angew. Chem. 2009, 121, 8007-8010
43. Angew. Chem. Int. Ed. 2009, 48, 7867-7870
44. F. Mançois, J.-L. Pozzo, J.-F. Pan, F. Adamietz, V. Rodriguez, L. Ducasse, F. Castet, A. Plaquet, B. Champagne, Chem. Eur. J. 2009, 15, 2560-2571
45. A. Plaquet, B. Champagne, F. Castet, L. Ducasse, E. Bogdan, V. Rodriguez, J.-L. Pozzo, New J. Chem. 2009, 33, 1349-1356
46. E. Bogdan, L. Rougier, L. Ducasse, B. Champagne, F. Castet, J. Phys. Chem. A 2010, 114, 8474-8479
47. V. Guerchais, L. Ordronneau, H. LeBozec, Coord. Chem. Rev. 2010, 254, 2533-2545
48. D. Marinotto, R. Castagna, S. Righetto, C. Dragonetti, A. Colombo, C. Bertarelli, M. Garbugli, G. Lanzani, J. Phys. Chem. C 2011, 115, 20425-20432
49. L. Ordronneau, H. Nitadori, I. Ledoux, A. Singh, J. A. G. Williams, M. Akita, V. Guerchais, H. LeBozec, Inorg. Chem. 2012, 51, 5627-5636
50. P. Song, A.-H. Gao, P.-W. Zhou, T.-S. Chu, J. Phys. Chem. A 2012, 116, 5392-5397
51. H. Nitadori, L. Ordronneau, J. Boixel, D. Jacquemin, A. Boucekkine, A. Singh, M. Akita, I. Ledoux, V. Guerchais, H. LeBozec, Chem. Commun. 2012, 48, 10395-10397.
52. R. Sen, D. Majumdar, S. P. Bhattacharyya, S. N. Bhattacharyya, Chem. Phys. Lett. 1991, 181, 288-292
53. R. Sen, D. Majumdar, S. P. Bhattacharyya, S. N. Bhattacharyya, J. Phys. Chem. 1993, 97, 7491-7498.
54. W. M. Faustino, D. V. Petrov, Chem. Phys. Lett. 2002, 365, 170-175.
55. Q. L. Zhou, J. R. Heflin, K. Y. Wong, O. Zamani-Khamiri, A. F. Garito, Phys. Rev. A 1991, 43, 1673-1676
56. D. C. Rodenberger, J. R. Heflin, A. F. Garito, Nature 1992, 359, 309-311
57. J. R. Heflin, D. C. Rodenberger, R. F. Shi, M. Wu, N. Q. Wang, Y. M. Cai, A. F. Garito, Phys. Rev. A 1992, 45, R 4233 -R 4236
58. D. C. Rodenberger, J. R. Heflin, A. F. Garito, Phys. Rev. A 1995, 51, 3234-3245
59. G. R. J. Williams, J. Mol. Struct. 1995, 332, 137-140
60. A. Oberlé, G. Jonusauskas, E. Abraham, C. Rullière, Chem. Phys. Lett. 1995, 241, 281-289
61. G. R. J. Williams, Appl. Phys. B 1996, 63, 47-50
62. C. Moreau, F. Serein-Spirau, J.-F. Létard, R. Lapouyade, G. Jonusauskas, C. Rullière, J. Phys. Chem. B 1998, 102, 1487-1497
63. W. Werncke, S. Hogiu, M. Pfeiffer, A. Lau, A. Kummrow, J. Phys. Chem. A 2000, 104, 4211-4217.
64. A. Harada, T. Nagamura, Proc. SPIE-Int. Soc. Opt. Eng. 1998, 3474, 127-134
65. A. Harada, T. Nagamura, Mol. Cryst. Liq. Cryst. Sect. B 1999, 22, 169-172
66. T. Nagamura, T. Umeda, H. Sakaguchi, Mol. Cryst. Liq. Cryst. Sci. Technol. A 2001, 370, 119-122
67. D. V. Petrov, W. M. Faustino, Opt. Commun. 2002, 203, 145-150.
68. H. Sakaguchi, T. Nagamura, T. Matsuo, Jap. J. Appl. Phys. Part 2 1991, 30, L377-L379
69. T. Nagamura, H. Sakaguchi, T. Matsuo, Thin Solid Films 1992, 210/211, 160-162
70. H. Sakaguchi, L. A. Gomez-Jahn, M. Prichard, T. L. Penner, D. G. Whitten, T. Nagamura, J. Phys. Chem. 1993, 97, 1474-1476
71. H. Sakaguchi, T. Nagamura, T. L. Penner, D. G. Whitten, Thin Solid Films 1994, 244, 947-950.
72. J.-H. Si, Q.-G. Yang, Y.-G. Wang, P.-X. Ye, S.-B. Wang, J.-G. Qin, D.-Y. Liu, Opt. Commun. 1996, 132, 311-315
73. J. Zhao, Y.-G. Wang, J.-H. Si, P.-X. Ye, S.-J. Li, L.-J. Zhang, Z.-F. Wu, M.-J. Yang, J. Nonlinear Opt. Phys. Mater. 1997, 6, 109-117
74. W.-D. Cheng, D.-S. Wu, H. Zhang, J.-T. Chen, J. Phys. Chem. B 2001, 105, 11221-11226.
75. B. J. Coe, J. A. Harris, B. S. Brunschwig, J. Garín, J. Orduna, S. J. Coles, M. B. Hursthouse, J. Am. Chem. Soc. 2004, 126, 10418-10427.
76. C. M. Isborn, A. Leclercq, F. D. Vila, L. R. Dalton, J. L. Brédas, B. E. Eichinger, B. H. Robinson, J. Phys. Chem. A 2007, 111, 1319-1327
77. J. Lin, K.-C. Wu, M.-X. Zhang, J. Comput. Chem. 2009, 30, 2056-2063
78. K. Y. Suponitsky, Y. Liao, A. E. Masunov, J. Phys. Chem. A 2009, 113, 10994-11001
79. C. Cardoso, P. E. Abreu, B. F. Milne, F. Nogueira, J. Phys. Chem. A 2010, 114, 10676-10683.
80. D. Jonsson, P. Norman, Y. Luo, H. Ågren, J. Chem. Phys. 1996, 105, 581-587
81. Y. Luo, P. Norman, D. Jonsson, H. Ågren, Mol. Phys. 1996, 89, 1409-1421
82. D. Jonsson, P. Norman, H. Ågren, Y. Luo, K. O. Sylvester-Hvid, K. V. Mikkelsen, J. Chem. Phys. 1998, 109, 6351-6357
83. F. C. Grozema, P. Th. vanDuijnen, J. Phys. Chem. A 1998, 102, 7984-7989
84. F. C. Grozema, R. Telesca, H. T. Jonkman, L. D. A. Siebbeles, J. G. Snijders, J. Chem. Phys. 2001, 115, 10014-10021
85. F. C. Grozema, R. Telesca, J. G. Snijders, L. D. A. Siebbeles, J. Chem. Phys. 2003, 118, 9441-9446
86. R. Cammi, L. Frediani, B. Mennucci, K. Ruud, J. Chem. Phys. 2003, 119, 5818-5827
87. L. Ferrighi, L. Frediani, K. Ruud, J. Chem. Phys. 2010, 132, 024107-1 -024107-12
88. K. Ruud, K. Gupta, T. K. Ghanty, S. K. Ghosh, Phys. Chem. Chem. Phys. 2010, 12, 2929-2934
89. B. Mennucci, R. Cammi, L. Frediani, in Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters (Ed.:, G. Maroulis,), IOS, 2004, pp. 147-163.
90. C. Creutz, H. Taube, J. Am. Chem. Soc. 1973, 95, 1086-1094
91. R. H. Magnuson, H. Taube, J. Am. Chem. Soc. 1975, 97, 5129-5136
92. J. F. Wishart, A. Bino, H. Taube, Inorg. Chem. 1986, 25, 3318-3321
93. J. R. Winkler, T. L. Netzel, C. Creutz, N. Sutin, J. Am. Chem. Soc. 1987, 109, 2381-2392
94. C. Creutz, M. H. Chou, Inorg. Chem. 1987, 26, 2995-3000.
95. Y.-g. K. Shin, B. S. Brunschwig, C. Creutz, N. Sutin, J. Phys. Chem. 1996, 100, 8157-8169.
96. B. J. Coe, J. A. Harris, L. J. Harrington, J. C. Jeffery, L. H. Rees, S. Houbrechts, A. Persoons, Inorg. Chem. 1998, 37, 3391-3399.
97. B. J. Coe, J. A. Harris, B. S. Brunschwig, J. Phys. Chem. A 2002, 106, 897-905.
98. B. J. Coe, L. A. Jones, J. A. Harris, B. S. Brunschwig, I. Asselberghs, K. Clays, A. Persoons, J. Garín, J. Orduna, J. Am. Chem. Soc. 2004, 126, 3880-3891.
99. A. Willetts, J. E. Rice, D. M. Burland, D. P. Shelton, J. Chem. Phys. 1992, 97, 7590-7599
100. H. Reis, J. Chem. Phys. 2006, 125, 014506-1 -014506-9.
101. T. M. Inerbaev, R. V. Belosludov, H. Mizuseki, M. Takahashi, Y. Kawazoe, J. Chem. Theory Comput. 2006, 2, 1325-1334.
102. Y. Zhang, B. Champagne, J. Phys. Chem. C 2013, 117, 1833-1848.
103. T. LeBahers, C. Adamo, I. Ciofini, J. Chem. Theory Comput. 2011, 7, 2498-2506
104. D. Jacquemin, T. LeBahers, C. Adamo, I. Ciofini, Phys. Chem. Chem. Phys. 2012, 14, 5383-5388
105. I. Ciofini, T. LeBahers, C. Adamo, F. Odobel, D. Jacquemin, J. Phys. Chem. C 2012, 116, 11946-11955.
106. T. Yanai, D. P. Tew, N. C. Handy, Chem. Phys. Lett. 2004, 393, 51-57.
107. O. A. Vydrov, G. E. Scuseria, J. Chem. Phys. 2006, 125, 234109-1 -234109-09.
108. J.-D. Chai, M. Head-Gordon, Phys. Chem. Chem. Phys. 2008, 10, 6615-6620.
109. M. G. Fraser, A. G. Blackman, G. I. S. Irwin, C. P. Easton, K. C. Gordon, Inorg. Chem. 2010, 49, 5180-5189
110. J. Guthmuller, L. González, Phys. Chem. Chem. Phys. 2010, 12, 14812-14821
111. D. Escudero, L. González, J. Chem. Theory Comput. 2012, 8, 203-213.
112. O. Christiansen, H. Koch, P. Jørgensen, Chem. Phys. Lett. 1995, 243, 409-418
113. C. Hättig, F. Weigend, J. Chem. Phys. 2000, 113, 5154-5161
114. C. Hättig, A. Köhn, J. Chem. Phys. 2002, 117, 6939-6951.
115. C. J. Cramer, D. G. Truhlar, Phys. Chem. Chem. Phys. 2009, 11, 10757-10816.
116. R. Improta, V. Barone, G. Scalmani, M. J. Frisch, J. Chem. Phys. 2006, 125, 054103-1 -054103-9.
117. R. Improta, G. Scalmani, M. J. Frisch, V. Barone, J. Chem. Phys. 2007, 127, 074504-1 -074504-9
118. M. Cossi, V. Barone, J. Chem. Phys. 2001, 115, 4708-4717.
119. R. Improta, V. Barone, F. Santoro, Angew. Chem. 2007, 119, 409-412
120. Angew. Chem. Int. Ed. 2007, 46, 405-408.
121. Gaussian 03 (Revision C.01), M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R.Cheeseman, J.A. Montgomery,Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004.
122. Turbomole V6.4, 2012, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, Turbomole GmbH, since 2007; available from: http://www.turbomole.com.
123. G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, L. Seijo, Comput. Mater. Sci. 2003, 28, 222-239
124. Molcas V6.4: http://www.molcas.org/.
125. DALTON; a molecular electronic structure program, Release Dalton2011, 2011: http://www.daltonprogram.org.
126. See ref.[25c] and http://www.sciences.univ-nantes.fr/CEISAM/erc/marches.