Theoretical analysis of charge-transfer electronic spectra of methylated benzenes-TCNE complexes including solvent effects: Approaching experiment

Theoretical Chemistry Accounts

Volumn 131, Issue 9, 2012, Pages 1-14

  Mach, Pavel ^a   Budzák, Šimon ^b   Medved, Miroslav ^b   Kysel, Ondrej ^b  

^a Faculty of Natural Sciences   (Slovakia)

^b MATEJ BEL UNIVERSITY   (Slovakia)

Author keywords

CC2; Charge transfer complex; Excitation energy; Solvent effect

Indexed keywords

EID: 84865822694     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-012-1268-x     Document Type: Article

References (76)

1. Foster R (1969) Organic charge-transfer complexes. Academic Press, New York
2. McGlynn SP (1958) Chem Rev 58:1113
3. Mulliken RS, Person WB (1969) Molecular complexes. Wiley, New York
4. Dega-Szafran Z, Kania A, Nowak-Wydra B, Szafran M (1994) J Mol Struct 322:223
5. Anelli PL, Ashton PR, Ballardini R, Balzani V, Delgado M, Gandolfi MT, Goodnow TT, Kaifer AE, Philp D (1992) J Am Chem Soc 114:193
6. Asakawa M, Ashton PR, Boyd SE, Brown CL, Gillard RE, Kocian O, Raymo FM, Stoddart JF, Tolley MS, White AJP, Williams DJ (1997) J Org Chem 62:26
7. Bissell RA, Cordova E, Kaifer AE, Stoddart JF (1994) Nature 369:133
8. Cordova E, Bissell RA, Kaifer AE (1995) J Org Chem 60:1033
9. Lokey RS, Iverson BL (1995) Nature 375:303
10. Toki A, Yonemura H, Matsuo T (1993) Bull Chem Soc Jpn 66:3382
11. Fox M, Chanon M (eds) (1988) Photoinduced electron transfer. Elsvier, New York
12. Amin AS, El-Beshbeshy AM (2001) Microchim Acta 137:63
13. Amin AS, Ahmed IS (2001) Microchim Acta 137:35
14. Kysel O, Juhasz G, Mach P, Kosik G (2007) Chem Pap 61:66
15. Kysel O, Budzak S, Medved M, Mach P (2008) Int J Quantum Chem 108:1533
16. Kysel O, Budzak S, Mach P, Medved M (2010) Int J Quantum Chem 110:1712
17. Stires JC, McLaurin EJ, Kubiak CP (2005) Chem Commun 41:3532
18. Headgordon M, Rico RJ, Oumi M, Lee TJ (1994) Chem Phys Lett 219:21
19. Christiansen O, Koch H, Jorgensen P (1995) Chem Phys Lett 243:409
20. Hattig C, Weigend F (2000) J Chem Phys 113:5154
21. Hellweg A, Grun SA, Hattig C (2008) Phys Chem Chem Phys 10:4119
22. Goerigk L, Grimme S (2010) J Chem Phys 132:184103
23. Rhee YM, Head-Gordon M (2007) J Phys Chem A 111:5314
24. Schirmer J (1982) Phys Rev A 26:2395
25. Grimme S, Neese F (2007) J Chem Phys 127:154116
26. Aquino AJA, Nachtigallova D, Hobza P, Truhlar DG, Hattig C, Lischka H (2011) J Comp Chem 32:1217
27. Kim HJ (1996) J Chem Phys 105:6818
28. Kim HJ (1996) J Chem Phys 105:6833
29. Amovilli C, Barone V, Cammi R, Cances E, Cossi M, Mennucci B, Pomelli CS, Tomasi J (1999) Adv Quant Chem 32:227
30. Aguilar MA, Delvalle FJO, Tomasi J (1993) J Chem Phys 98:7375
31. Mikkelsen KV, Cesar A, Agren H, Jensen HJA (1995) J Chem Phys 103:9010
32. Cammi R, Tomasi J (1995) Int J Quantum Chem 56:465
33. Mennucci B, Cammi R, Tomasi J (1998) J Chem Phys 109:2798
34. Cammi R, Frediani L, Mennucci B, Tomasi J, Ruud K, Mikkelsen KV (2002) J Chem Phys 117:13
35. Horng ML, Gardecki JA, Papazyan A, Maroncelli M (1995) J Phys Chem 99:17311
36. Grimme S (2006) J Comput Chem 27:1787
37. Jacquemin D, Laurent AD, Perpete EA, Andre JM (2009) Int J Quantum Chem 109:3506
38. Weigend F, Kohn A, Hattig C (2002) J Chem Phys 116:3175
39. Helgaker T, Klopper W, Koch H, Noga J (1997) J Chem Phys 106:9639
40. Tsuneda T, Kamiya M, Morinaga N, Hirao K (2001) J Chem Phys 114:6505
41. Dreuw A, Weisman JL, Head-Gordon M (2003) J Chem Phys 119:2943
42. Bernasconi L, Sprik M, Hutter J (2003) J Chem Phys 119:12417
43. Champagne B, Perpete EA, van Gisbergen SJA, Baerends EJ, Snijders JG, Soubra-Ghaoui C, Robins KA, Kirtman B (1998) J Chem Phys 109:10489
44. Tozer DJ, Handy NC (1998) J Chem Phys 109:10180
45. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540
46. Wong BM, Piacenza M, Sala FD (2009) Phys Chem Chem Phys 11:4498
47. Jacquemin D, Perpete EA, Scuseria GE, Ciofini I, Adamo C (2008) Chem Phys Lett 465:226
48. Koopmans T (1933) Physica 1:104
49. Wv Niessen, Schirmer J, Cederbaum LS (1984) Comput Phys Rep 1:57
50. Cederbaum LS, Domcke W (1977) Adv Chem Phys 36:205
51. Tomasi J, Mennucci B, Cammi R (2005) Chem Rev 105:2999
52. Scalmani G, Frisch MJ (2010) J Chem Phys 132:114110
53. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, revision A. 1. Gaussian. Gaussian, Inc., Wallingford, CT
54. Rappi AK, Casewit CJ, Colwell KS, Goddard WA, Skid WM (1992) J Am Chem Soc 114:10024
55. Cossi M, Barone V (2001) J Chem Phys 115:4708
56. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347
57. Ahlrichs R, Bar M, Haser M, Horn H, Kolmel C (1989) Chem Phys Lett 162:165
58. Karlstrom G, Lindh R, Malmqvist PA, Roos BO, Ryde U, Veryazov V, Widmark PO, Cossi M, Schimmelpfennig B, Neogrady P, Seijo L (2003) Comput Mater Sci 28:222
59. Klopper W, Manby FR, Ten-no S, Valeev EF (2006) Int Rev Phys Chem 25:427
60. Tsuzuki S, Honda K, Uchimaru T, Mikami M, Tanabe K (2000) J Am Chem Soc 122:3746
61. Tsuzuki S, Honda K, Uchimaru T, Mikami M, Tanabe K (2002) J Phys Chem A 106:4423
62. Hobza P, Selzle HL, Schlag EW (1996) J Phys Chem 100:18790
63. Antony J, Grimme S (2007) J Phys Chem A 111:4862
64. Granatier J, Pitonak M, Hobza P (2012) Accuracy of several wave function and density functional theory methods for description of noncovalent interaction of saturated and unsaturated hydrocarbon dimers. J Chem Theory Comput. doi:10.1021/ ct300215p
65. Cramer CJ (2002) Essentials of computational chemistry: theories and models. John Wiley, New York
66. Peach MJG, Benfield P, Helgaker T, Tozer DJ (2008) J Chem Phys 128:044118
67. Chowdhury S, Kebarle P (1986) J Am Chem Soc 108:5453
68. Mataga N, Kaifu Y, Koizumi M (1956) Bull Chem Soc Jpn 29:465
69. Frey JE, Andrews AM, Ankoviac DG, Beaman DN, Dupont LE, Elsner TE, Lang SR, Zwart MAO, Seagle RE, Torreano LA (1990) J Org Chem 55:606
70. Pawlukojc A, Sawka-Dobrowolska W, Bator G, Sobczyk L, Grech E, Nowicka-Scheibe J (2006) Chem Phys 327:311
71. Liptay W, Rehm T, Wehning D, Schanne L, Baumann W, Lang W (1982) Z Naturforsch Teil A 37:1427
72. Smith ML, McHale JL (1985) J Phys Chem 89:4002
73. Zaini R, Orcutt AC, Arnold BR (1999) Photochem Photobiol 69:443
74. Maverick E, Trueblood KN, Bekoe DA (1978) Acta Crystallogr Sec B 34:2777
75. Hanazaki I (1972) J Phys Chem 76:1982
76. Merrifield RE, Phillips WD (1958) J Am Chem Soc 80:2778