Exploring the photophysical behaviour of supramolecular systems: Problems and perspectives

Theoretical Chemistry Accounts

Volumn 116, Issue 1-3, 2006, Pages 219-231

  Ciofini, Ilaria ^a  

^a PSL RESEARCH UNIVERSITY   (France)

Author keywords

Density functional theory; Photochemical molecular devices (PMD); Time dependent DFT

Indexed keywords

EID: 33748250502     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0038-4     Document Type: Article

References (163)

1. Geerlings P, De Proft F, Langenaeker W (2003) Chem Rev 103: 1793
2. Chermette H (1999) J Comp Chem 20:129
3. Bader RFW (1990) In: Atoms in molecules - a quantum theory, Oxford University Press, Oxford
4. Koch W, Holthausen M (2001) In: A chemist's guide to density functional theory, 2nd edn. Weinheim,Wiley-VCH, New York
5. Vreven T, Morokuma K (2000) J Chem Phys 113:2969
6. Vreven T, Morokuma K (2000) J Comp Chem 21:1419
7. Casassa S, Pisani C (1995) Phys Rev B 51:7805
8. van Lenthe E (1996) The ZORA equation. PhD Dissertation, Vrije Universiteit, Amsterdam
9. Douglas M, Kroll NM (1974) Ann Phys 82:89
10. Jansen G, Hess BA (1989) Phys Rev A 39:6016
11. Andersson K, Roos BO (1995) In: Yarkony DR (ed) Modern electron structure theory, advanced series in physical chemistry, Singapore, World Scientific, Singapore
12. Werner HJ (1988) In: Lawley KP (ed) Ab initio methods in quantum chemistry Part II, Advances in Chemical Physics, vol 69. Wiley-Interscience, Chichester
13. Grotendorst J (ed) (2000) Modern methods and algorithms of quantum chemistry proceedings, 2nd edn. NIC Series vol 3. Forschungszentrum Jülich
14. Cramer CJ (2002) In: Essential in computational chemistry, theory and models, Wiley, New York
15. Jensen F (2002) In: Introduction to computational chemistry, Wiley, New York
16. Gagliardi L, Pyykkö P (2003) Inorg Chem 42:3074
17. Straka M, Pyykkö P (2003) Inorg Chem 42:8241
18. Mercero JM, Matxain JM, Lopez X, York DM, Largo A, Eriksson LA, Ugalde JM (2005) Int J Mass Spect 240:37
19. Parr RG, Yang W (1989) In: Density-functional theory of atoms and molecules (International Series of Monographs on Chemistry, No 16), Oxford University Press, Oxford
20. Chong DP (ed) (1995) Recent advances in density functional methods, World Scientific Singapore
21. Sastry NG, Bally T (1997) J Phys Chem A 101:7923
22. Chermette H, Ciofini I, Mariotti F, Daul CA (2001) J Chem Phys 114:1447
23. Chermette H, Ciofini I, Mariotti F, Daul CA (2001) J Chem Phys 115:11068
24. Adamo C, Barone V (1996) J Chem Phys 105:11007
25. Zhang Y, Pan W, Yang W (1997) J Chem Phys 107:7921
26. Tao J, Perdew J (2005) J Chem Phys 122:114102
27. Zhang Y, Yang W (1998) J Chem Phys 109:2604
28. Ciofini I, Adamo C, Illas F (2004) J Chem Phys 120:3811
29. Ciofini I, Daul CA (2003) Coord Chem Rev 238:183
30. Jacquemin D, Perpète EA, Ciofini I, Adamo C (2005) Chem Phys Lett 405:376
31. Martin RL, Illas F (1997) Phys Rev Lett 79:1539
32. Savin A (1996) In: Seminario JM (ed) Recent developments and applications of modern density functional theory, Elsevier, Amsterdam, p. 32
33. Gräfenstein J, Cremer D (2005) Mol Phys 103:279
34. Perdew JP, Zunger A (1981) Phys Rev B 23:5048
35. Ciofini I, Chermette H, Adamo C (2003) Chem Phys Lett 380:12
36. Ciofini I, Adamo C, Chermette H (2005) Phys Chem 309:6
37. Chantal D (2003) Coord Chem Rev 238:143
38. Roos BO, Seigbahn PEM (1977) The direct configuration interaction method from molecular integrals. Methods of electronic structure theory, Plenum Press, New York
39. Roos BO (1983) The multiconfigurational (MC) SCF method. In: Reidel D (ed) Methods in computational physics, D. Reidel publishing company, Dordrecht
40. Stanton JF, Bartlett RJ (1993) J Chem Phys 98:9335
41. Nakatsuji H (1979) Chem Phys Lett 67:334
42. Turki M, Daniel C, Záliš S, Vlček JrA, van Slageren J, Stufkens DJ (2001) J Am Chem Soc 123:11431
43. Gross EUK, Dobson JF, Petersilka M (1996) In: Nalewajski RF (ed) Denisty functional theory II, Springer, Berlin Heidelberg New York
44. Casida ME (1995) In: Chong DP (ed) Recent advances in density functional methods: Part I, World Scientific, Singapore
45. Singh R, Deb BM (1999) Phys Reports 311:47
46. Ziegler T, Rauk A, Baerends EJ (1977) Theor Chim Acta 43:261
47. Daul CA (1994) Int J Quantum Chem 5:867
48. Atanasov M, Daul CA, Rauzy C (2003) Chem Phys Lett 367:737
49. Van Caille C, Amos RD (1999) Chem Phys Lett 308:249
50. Van Caille C, Amos RD (2000) Chem Phys Lett 317:159
51. Hutter J (2003) J Chem Phys 118:3928
52. Furche F, Ahlrichs R (2002) J Chem Phys 117:7433
53. Rappoport D, Furche F (2004) J Am Chem Soc 126:1277
54. Casida ME, Gutierrez F, Guan J, Gadea FX, Salahub DR, Daudey JP (2000) J Chem Phys 113:7062
55. Sobolewski AL, Domke W (2003) Chem Phys 294:73
56. Tozer DJ, Amos RD, Handy NC, Roos BJ, Serrano-Andres L (1999) Mol Phys 97:859
57. Drew A, Fleming GR, Head-Gordon M (2003) Phys Chem Chem Phys 5:3247
58. Drew A, Weisman JL. Head-Gordon M (2003) J Chem Phys 119:2943
59. Drew A, Head-Gordon M (2004) J Am Chem Soc 126:4007
60. Casida ME, Jamorski C, Casida KC, Salahub DR (1998) J Chem Phys 108:4439
61. Tozer DJ, Handy NC (1998) J Chem Phys 109:10180
62. Parusel ABJ, Köhler G, Grimme S (1998) J Phys Chem A 102:6297
63. Parusel ABJ, Ghosh A (2000) J Phys Chem A 104:2504
64. Grimme S (1996) Chem Phys Lett 259:128
65. Grimme S, Waletzke M (1999) J Chem Phys 111:5645
66. Parusel ABJ, Grimme S (2001) J Phorphyrins Phthalocyanins 5:225
67. Casida ME (2005) J Chem Phys 122:54111
68. Maitra NT, Zhang F, Cave RJ, Burke K (2004) J Chem Phys 120:5932
69. Hsu C, Hirata S, Head-Gordon M (2001) J Phys Chem A 105:451
70. Hirata S, Head-Gordon M (1999) Chem Phys Lett 302:375
71. Casida ME, Casida KC, Salahub (1998) Int J Quantum Chem 70:933
72. Casida ME, Salahub DR (2000) J Chem Phys 113:8918
73. Grimme S, Parac M (2003) Chem Phys Chem 4:292
74. Stratmann RE, Scuseria GE, Frisch MJ (1998) J Chem Phys 109:8218
75. Adamo C, Scuseria GE, Barone V (1999) J Chem Phys 111:2889
76. Baerends EJ, Ricciardi G, Rosa A, van Gisbergen SJA (2002) Coord Chem Rev 230:5
77. Van Leeuwen R, Baerends JE (1994) Phys Rev A 49:2421
78. Lehn JM (1990) Angew Chem Int Ed. 29:1304
79. Lehn JM (1988) Angew Chem Int Ed 27:89
80. Grabowski ZR, Rotkiewicz K, Rettig W (2003) Chem Rev 103:3899 (conformation)
81. Cattani-Scholz A, Renner C, Cabrele C, Behrendt R, Oesterhelt D, Moroder L (2002) Angew Chem Int Ed 41:289 (isomerization/folding)
82. Rack JJ, Winkler JR, Gray HB (2001) J Am Chem Soc 123:2432
83. Schofield ER, Collin JP, Gruber N, Sauvage JP (2003) Chem Commun January 21(2):188 (motion)
84. Brouwer AM, Frochot C, Gatti FG, Leigh DA, Mottier L, Paolucci F, Roffia S, Wurpel GWH (2001) Science 291:2124 (shuttling)
85. Krauß N (2003) Curr Opin Chem Biol 7:540
86. Willner I, Willner B (2003) Coord Chem Rev 245:139
87. Lubitz W, Lendzian F, Bittl R (2002) Acc Chem Res 35:313
88. Aviram A, Ratner MA (1974) Chem Phys Lett 29:277
89. Juris A, Balzani V, Barigelletti F, Campagna S, Belser P, Von Zelewsky A (1988) Coord Chem Rev 84:85
90. Meyer TJ (1989) Acc Chem Res 22:163
91. Balzani V, Juris A, Venturi M, Campagna S, Serroni S (1996) Chem Rev 96:759
92. Balzani V, Scandola F (1991) Supramolecular Photochemistry, Ellis Horwood, Chichester
93. Balzani V, Moggi L, Scandola F (1987) In: Balzani V (ed) Supramolecular photochemistry, D. Reidel, Dordrecht, The Netherlands
94. De Silva AP, McClenaghan ND (2004) Chem Eur J 10:574 (and references therein)
95. Kawai T, Iseda T, Irie M (2004) Chem Commun January 7(1):72
96. Ballardini R, Balzani V, Clemente-León M, Credi A, Gandolfi MT, Ishow E, Perkins J, Stoddart JF, Tseng HR, Wenger S (2002) J Am Chem Soc 124:12786 (and references therein)
97. Irie M (2000) Chem Rev 100:1683 (optical/photochromism)
98. Feringa BL (2001) Acc Chem Res 34:504 (chiroptical)
99. Wenger OS, Henling LM, Day MW, Winkler JR, Gray HB (2004) Inorg. Chem 43:2043 (photochemical/luminescence)
100. Miura T, Urano Y, Tanaka K, Nagano T, Ohkubo K, Fukuzumi S (2003) J Am Chem Soc 125:8666 (photochemical/luminescence)
101. Coe BJ (1999) Chem Eur J 5:2464 (NLO)
102. Mitchell RH, Ward RT, Chen Y, Wang Y, Weerawarna SA, Dibble PW, Marsella MJ, Almutairi A, Wang ZQ (2003) J Am Chem Soc 125:2974 (electrochemical)
103. Andersson M, Sinks LE, Hayes RT, Zhao Y, Wasielewski MR (2003) Angew Chem Int Ed 42:3139 (electron transport)
104. Sato O (2003) Acc Chem Res 36:692 (magnetism)
105. Launay JP (ed) (1991) New J Chem 15 (special issue)
106. Hagfeldt A, Grätzel M (1995) Chem Rev 95:49
107. Bard AJ, Fox MA (1995) Acc Chem Res 28:141
108. Paddon-Row MN (1994) Acc Chem Res 27:18
109. Wasielewsky MR (1992) Chem Rev 92:435
110. Baranoff E, Collin JP, Flamigni L, Sauvage JP (2004) Chem Soc Rev 33:147
111. Hagfeldt A, Grätzel M (2000) Acc Chem Res 33:269
112. Bignozzi CA, Argazzi R, Indelli MT, Scandola F (1994) Sol Energy Mater Sol Cells 32:229
113. O'Regan B, Grätzel M (1991) Nature 353:737
114. Sun L, Hammarström L, Åkermark B, Styring S (2001) Coord Chem Rev 30:36
115. Hammarström L (2003) Curr Opin Chem Biol 7:666
116. Hirata N, Lagref JJ, Palomares EJ, Durrant JR, Nazeeruddin MK, Grätzel M, Di Censo D (2004) Chem Eur J 10:595 (and references therein)
117. Loi MA, Denk P, Hoppe H, Neugebauer H, Winder C, Meissner D, Brabec C, Sariciftci NS, Gouloumis A, Vázquez P, Torres T (2003) J Mater Chem 13:700
118. Watanabe N, Kihara N, Furusho Y, Takata T, Araki Y, Ito O (2003) Angew Chem Int Ed 42:681
119. Dürr H, Bossmann S (2001) Acc Chem Res 34:905 (and references therein)
120. Klumpp T, Linsenmann M, Larson SL, Limoges BR, Bürssner D, Krissinel EB, Elliott CM, Steiner UE (1999) J Am Chem Soc 121:1076
121. Imahori H, Sakata Y (1999) Eur J Org Chem 64:2445 (and references therein)
122. Borgström B, Johansson O, Lomoth R, Berglund Baudin H, Wallin S, Sun L, Åkermark B, Hammarström L (2003) Inorg Chem 42:5173
123. Polson M, Fracasso S, Bertolasi V, Ravaglia M, Scandola F (2004) Inorg Chem 43:1950 (Punit)
124. Armaroli N (2001) Chem Soc Rev 30:113 (Punit)
125. Li K, Schuster DI, Guldi DM, Herranz MA, Echegoyen L (2004) J Am Chem Soc 126:3388-3389 (D/A units)
126. Weiss EA, Chernick ET, Wasielewski MR (2004) J Am Chem Soc 126:2326
127. Holten D, Bocian DF, Lindsey JS (2002) Acc Chem Res 35:57
128. Guldi DM (2002) Coord Chem Rev 31:22
129. Barigelletti F, Flamigni L (2000) Chem Soc Rev 29:1
130. Lainé P, Amouyal E (1999) Chem Commun Cambridge(10):935
131. Lainé P, Bedioui F, Ochsenbein P, Marvaud V, Bonin M, Amouyal E (2002) J Am Chem Soc 124:1364
132. Lainé P, Bedioui F, Amouyal E, Albin V, Berruyer-Penaud F (2002) Chem Eur J 8:3162
133. Hu YZ, Tsukiji S, Shinkai S, Oishi S, Hamachi I (2000) J Am Chem Soc 122:241
134. Johansson O, Borgström M, Lomoth R, Palmblad M, Bergquist J, Hammarström L, Sun L, Åkermark B (2003) Inorg Chem 42:2908
135. Ciofini I, Lainé P, Bedioui F, Adamo C (2004) J Am Chem Soc 126:10763
136. Adamo C, Barone V (1999) J Chem Phys 110:6158
137. Zhou X, Ren AM, Feng JK (2005) J Organomet Chem 690:338
138. Gaines GL, O'Neil MP, Svec WA, Niemczyk MP, Wasielewski MR (1991) 113:719
139. Teki Y, Miyamoto S, Iimura K, Nakatsuji M, Miura Y (2000) J Am Chem Soc 122:984
140. Teki Y, Nakatsuji M, Miura Y (2002) Mol Phys 100:1385
141. Roques N, Gerbier P, Nakajima S, Teki Y, Guérin C (2004) J Phys Chem Sol 65:759
142. Teki Y, Kimura M, Narimatsu S, Ohara K, Mukai K (2004) Bull Chem Soc Jap 77:95
143. Teki Y, Nakajima S (2004) Chem Lett 33:1500
144. Gaussian 03, Frisch MJ et al. Gaussian Inc. Wallingford CT, 2004
145. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
146. Adamo C, Barone V (1997) Chem Phys Lett 274:242
147. Dunning TH Jr, Hay PJ (1976) In: Schaefer III HF (ed) Modern theoretical chemistry, Plenum, New York p 1
148. Hay J, Wadt WR (1985) J Chem Phys 82:299
149. Ciofini I, Daul C, Adamo C (2003) J Phys Chem A 107:11182
150. Albano G, Belser P, Daul CA (2001) Inorg Chem 40:1408
151. Fantacci S, De Angelis F, Selloni A (2003) J Am Chem Soc 125:4381
152. Hay PJ (2002) J Phys Chem A 106:1634
153. Guillemoles JF, Barone V, Joubert L, Adamo C (2002) J Phys Chem A 106:11354
154. Monat J, Rodriguez JH, McCusker JK (2002) J Phys Chem A 106:7399
155. Fantacci S, De Angelis F, Sgamellotti A, Re N (2004) Chem Phys Lett 396:43
156. Zheng KC, Wang JP, Peng WL, Shen Y, Yun FC (2002) Inorg Chim Acta 328:247
157. Zheng KC, Shen Y, Wang JP, Liu XW, Yun FC (2002) Inorg Chim Acta 335C:100
158. Xie ZZ, Fang WH (2005) J Mol Struct Theochem 717:179
159. Craig, DC, Scudder ML, McHale WA, Goodwin HA (1998) Aust J Chem 51:1131
160. Maestri M, Armaroli N, Balzani V, Constable EC, Cargill Thompson AMW (1995) Inorg Chem 34:2759
161. McCusker JK (2003) Acc Chem Res 36:876
162. Lainé PP, Ciofini I, Ochsenbein P, Amouyal E, Adamo C, Bedioui F (2005) Chem Eur J 11:3711
163. Luisi PL (2002) Foundations of Chemistry 4:183