The effects of solvation in the theoretical spectra of cationic dyes

Theoretical Chemistry Accounts

Volumn 113, Issue 5, 2005, Pages 274-280

  Homem de Mello, P ^a   Mennucci, B ^b   Tomasi, J ^b   Da Silva, A B F ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

Cationic dyes; IEF PCM; Time dependent calculations; Zindo

Indexed keywords

ACRIDINE ORANGE; DYE; METHYLENE BLUE; NEUTRAL RED; PROFLAVINE; SAFRANIN; THIONINE; UNCLASSIFIED DRUG;

ARTICLE; DENSITY FUNCTIONAL THEORY; GEOMETRY; QUANTUM THEORY; REACTION OPTIMIZATION; SOLVATION;

EID: 84961974077     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0668-6     Document Type: Article

References (69)

1. Neumann MG, Tiera MJ (1993) Química Nova 16(4):280
2. Neumann MG, Gessner F, Cione APP, Sartori RA, Schimitt CC (2000) Química Nova 23(6):818
3. Aaron JJ, Maafi M, Parkankyi C, Boniface C (1995) Spectrochim Acta 51A(4):603
4. Clerc S, Barenholz Y (1998) Anal Biochem 259:104
5. Mohr H (2001) Transfus Apheresis Sci 25:183
6. Floyd RA, Schneider JE Jr, Dittmer DP (2004) Antiviral Res 61:141
7. Pons OR, Gregorio DM, Mateo JVG, Calatayud JM (2001) Anal Chim Acta 438:149
8. Chatterjee D, Mahata A (2001) Appl Catal B Environ 33:119
9. Ganesan V, John SA, Ramaraj R (2001) J Electroanal Chem 502:167
10. Jana AK (2000) J Photochem Photobiol A Chem 132:1
11. Ensafi AA, Kazemzadeh A (2002) Microchem J 72:193
12. Tatikolov AS, Costa SMB (2004) Biophys Chem 107:33
13. Choudhury M, Basu R (1995) J Photochem Photobiol A Chem 85:89
14. Gessner F, Schimitt CC, Neumann MG (1994) Langmuir 10:3749
15. Cione APP, Neumann MG, Gessner F (1998) J Colloid Int Sci 198:106
16. (a) Pariser R, Parr RG (1953) J Chem Phys 21:466;
17. (b) Pople JA (1953) Trans Faraday Soc 49:1375
18. Del Bene J, Jaffe HH (1968) J Chem Phys 48:1807
19. Ridley JE, Zerner MC (1973) Theor Chim Acta 32:111
20. (a) Zerner MC, Lowe GH, Kirchner RF, Mueller-Westerhoff UT (1980) J Am Chem Soc 102:589;
21. (b) Anderson WP, Edwards WD, Zerner MC (1986) Inorg Chem 25:2728;
22. (c) Bacon AD, Zerner MC (1979) Theo Chim Acta 53:21;
23. (d) Ridley JE, Zerner MC (1976) Theo Chim Acta 42:223;
24. (e) Thompson MA, Zerner MC (1991) J Am Chem Soc 113:8210;
25. (f) Zerner MC, Correa de Mello P, Hehenberger M (1982) Int J Quant Chem 21:251;
26. (g) Hanson LK, Fajer J, Thompson MA, Zerner MC (1987) J Am Chem Soc 109:4728
27. (a) Adachi M, Nakamura S (1991) Dyes Pigments 17:287;
28. (b) Adachi M, Murata Y, Nakamura S (1993) J Am Chem Soc 115:4331;
29. (c) Adachi M, Murata Y, Nakamura S (1995) J Phys Chem 99:14240;
30. (d) Yates PC, Patel B (1994) J Mol Struct (Theochem) 315:117;
31. (e) Lupan L (1998) Rev Roumaine Chimie 43:671
32. Guillaumont D, Nakamura S (2000) Dyes Pigment 46:85
33. Tomasi J, Persico M (1994) Chem Rev 94(7):2027
34. (a) Cancès E, Mennucci B, Tomasi J (1997) J Chem Phys 107:3032;
35. (b) Mennucci B, Cancès E, Tomasi J (1997) J Phys Chem B 101:10506;
36. (c) Cancès E, Mennucci B (1998) J Math Chem 23:309
37. (a) Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55:117;
38. (b) Cammi R, Tomasi J (1995) J Comp Chem 16:1449
39. Dewar MJ, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902
40. (a) Hohenberg P, Kohn W (1964) Phys Rev 136:B864;
41. (b) Kohn W, Sham LJ (1965) Phys Rev 140:A1133;
42. (c) Salahub DR, Zerner MC (1989) The challenge of d and f electrons. ACS, Washington;
43. (d) Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, Oxford
44. (a) Stratmann RE, Scuseria GE, Frisch MJ (1998) J Chem Phys 109:8218;
45. (b) Bauernschmitt R, Ahlrichs R (1996) Chem Phys Lett 256:454;
46. (c) Casida ME, Jamorski C, Casida KC, Salahub DR (1998) J Chem Phys 108:4439
47. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, Development Version. Gaussian Inc., Pittsburgh
48. (a) Ditchfield R, Hehre WJ, Pople JA (1971) J Chem Phys 54:724;
49. (b) Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257;
50. (c) Hariharan PC, Pople JA (1974) Mol Phys 27:209;
51. (d) Gordon MS (1980) Chem Phys Lett 76:163;
52. (e) Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213;
53. (f) Blaudeau JP, McGrath MP, Curtiss LA, Radom L (1997) J Chem Phys 107:5016;
54. (g) Francl MM, Pietro WJ, Hehre WJ, Binkley JS, DeFrees DJ, Pople JA, Gordon MS (1982) J Chem Phys 77:3654;
55. (h) Binning RC Jr, Curtiss LA (1990) J Comp Chem 11:1206;
56. (i) Rassolov VA, Pople JA, Ratner MA, Windus TL (1998) J Chem Phys 109:1223;
57. (j) Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) J Comp Chem 22:976;
58. (k) Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PVR (1983) J Comp Chem 4:294;
59. (l) Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80:3265
60. (a) Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785;
61. (b) Miehlich B, Savin A, Stoll H, Preuss H (1989) Chem Phys Lett 157:200;
62. (c) Becke AD (1993) J Chem Phys 98:5648
63. (a) Cammi R, Mennucci B (1999) J Chem Phys 110:9877;
64. (b) Cammi R, Mennucci B, Tomasi J (2000) J Phys Chem A 104:5631
65. Caricato M, Mennucci B, Tomasi J (2004) J Phys Chem A 108:6248
66. (a) Cammi R, Tomasi J (1995) Int J Quantum Chem: Quantum Chem Symp 29:465;
67. (b) Mennucci B, Cammi R, Tomasi J (1998) J Chem Phys 109:2798;
68. (c) Ingrosso F, Mennucci B, Tomasi J (2003) J Mol Liquids 108:21
69. Bondi A (1964) J Phys Chem 68:441