Integrated approach for modeling the emission fluorescence of 4-(N,N-Dimethylamino)benzonitrile-in polar environments

Journal of Physical Chemistry B

Volumn 112, Issue 27, 2008, Pages 8106-8113

  Carlotto, Silvia ^a   Polimeno, Antonino ^a   Ferrante, Camilla ^a   Benzi, Caterina ^b   Barone, Vincenzo ^b  

^a UNIVERSITY OF PADOVA   (Italy)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COST EFFECTIVENESS; EQUATIONS OF STATE; ESTIMATION; FLUID DYNAMICS; FLUID MECHANICS; FLUORESCENCE; LIGHT EMISSION; LUMINESCENCE; MATHEMATICAL MODELS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SEDIMENTATION; STOCHASTIC CONTROL SYSTEMS; STOCHASTIC MODELS; STOCHASTIC PROGRAMMING;

BENZONITRILE; EXCITED STATES; INTEGRATED APPROACH; INTERNAL DEGREES OF FREEDOM; POLAR ENVIRONMENTS; QUANTUM-MECHANICAL; SOLVENT RELAXATION; STOCHASTIC MODELLING;

PARAMETER ESTIMATION;

EID: 49149129991     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp076676z     Document Type: Article

References (64)

1. Lippen, E.; Lüder, W.; Moll, F.; Nagele, H.; Boos, H.; Prigge, H.; Siebold-Blankenstein, I. Angew. Chem. 1961, 73, 695.
2. Van Der Auweraer, M.; Vannerem, A.; De Schryver, F. C. J. Mol. Struct. 1982, 84, 343.
3. Sobolewski, A. L.; Domcke, W. Chem. Phys. Lett. 1996, 250, 428.
4. Kim, H. J.; Hynes, I. T. J. Photochem. Photobiol., A 1997, 105, 337.
5. Grabowski, Z. R.; Rotkiewicz, K.; Rettig, W. Chem. Rev. 2003, 103, 3899.
6. Schamschule, R.; Parusel, A. B. J.; Khler, G. THEOCHEM 1997, 419, 161.
7. Mennucci, B.; Toniolo, A.; Tomasi, J. J. Am. Chem. Soc. 2000, 122, 10621.
8. Suldholt, W.; Sobolewski, A. L.; Domcke, W. Chem. Phys. 1999, 204, 9.
9. Nordio, P. L.; Polimeno, A.; Barbon, A. Pol. J. Chem. 1993, 67, 1397.
10. Grabowski, Z. R. Pure Appl. Chem. 1992, 64, 1249.
11. Nordio, P. L.; Polimeno, A. Mol. Phys. 1992, 75, 1203.
12. Polimeno, A.; Saielli, G.; Nordio, P. L. Chem. Phys. 1998, 235, 313.
13. Moro, G. J.; Nordio, P. L.; Polimeno, A. Mol. Phys. 1989, 68, 1131.
14. Giacometti, G.; Moro, J. G.; Nordio, P. L.; Polimeno, A. J. Mol. Liq. 1989, 42, 19.
15. Polimeno, A.; Barbon, A.; Nordio, P. L.; Rettig, W. J. Phys. Chem. 1994, 98, 12158.
16. Van Der Auweraer, M.; Grabowski, Z. R.; Rettig, W. J. Phys. Chem. 1991, 95, 2083.
17. Von Der Haar, T.; Hebecker, A.; Il'chev, Y.; Jiang, Y. B.; Khne, W.; Zachariasse, K. A. Reci. Trav. Chim. Pays-Bas 1995, 774, 430.
18. Collins, G. E.; Choi, L. S.; Callahan, J. H. J. Am. Chem. Soc. 1998, 120, 1474.
19. Choi, L. S.; Collins, G. E. Chem. Commun. 1998, 893.
20. de Lange, M. M. C.; Leeson, D. T.; Van Kuijk, K. A. B.; Huizer, A. H.; Varma, C. A. G. O. Chem. Phys. 1993, 177, 43.
21. Letard, J. F.; Delmond, S.; Lapouyade, R.; Braun, D.; Rettig, W.; Kreissler, M. Recl. Trav. Chim. Pays-Bas 1995, 14, 517.
22. Zare, R. N. Angular Momentum: Understanding Spatial Aspects in Chemistry and Physics; John Wiley & Sons: New York, 1988.
23. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1989.
24. Quinones, E.; Ishikawa, Y.; Leszczynski, J. THEOCHEM 2000, 529, 127.
25. Purkayastha, P.; Bhattacharyya, P. K.; Bera, S. C.; Chattopadhyay, N. Phys. Chem. Chem. Phys. 1999, 105, 4182.
26. Tomin, V. I.; Brozis, M. Opt. Spectrosc. 2005, 100, 546.
27. Parusel, A. B. J.; Rettig, W.; Sudholt, W. J. J. Phys. Chem. A 2002, 106, 804.
28. Lommatzsch, U.; Brutschy, B. Chem. Phys. 1998, 234, 35.
29. Foreman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135.
30. Cogan, S.; Zilberg, S.; Haas, Y. J. Am. Chem. Soc. 2006, 128, 3335.
31. Xu, X.; Cao, Z.; Zhang, Q. J. Chem. Phys. 2005, 122, 194395.
32. Chiba, M.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2007, 126, 034504.
33. Rappoport, D.; Furche, F. J. Am. Chem. Soc. 2004, 126, 1277.
34. Parusel, A. B. J. Phys. Chem. Chem. Phys. 2000, 2, 5545.
35. Scalmani, G.; Frisch, M. J.; Mennucci, B.; Tomasi, J.; Cammi, R.; Barone, V. J. Chem. Phys. 2006, 124, 094107/1.
36. Wanko, M.; Garavelli, M.; Bernardi, F.; Niehaus, T. A.; Frauenheim, T.; Elstner, M. J. Chem. Phys. 2004, 120, 1674.
37. Tozer, D. J.; Amos, R. D.; Handy, N. C.; Roos, B. O.; SerranoAndres, L. Mol. Phys. 1999, 97, 859.
38. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943.
39. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007.
40. Burke, K.; Werschnik, J.; Gross, E. K. U. J. Chem. Phys. 2005, 125, 62206.
41. Gritsenko, O.; Baerends, E. J. J. Chem. Phys. 2004, 121, 655.
42. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425.
43. Maitra, N. T.; Zhang, F.; Cave, R. J.; Burke, K. J. Chem. Phys. 2004, 120, 5932.
44. Maitra, N. T. J. Chem. Phys. 2005, 122, 234104.
45. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
46. Adamo, C.; Scuseria, G. E.; Barone, V. J. Chem. Phys. 2000, 111, 2889.
47. Improta, R.; Barone, V. J. Am. Chem. Soc. 2004, 126, 14320.
48. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
49. Dunning, T. H., Jr J. Chem. Phys. 1989, 90, 1007.
50. Petersson, G. A.; Al-Laham, M. A. J. Chem. Phys. 1991, 94, 6081.
51. Bulliard, C.; Allan, M.; Wirtz, G.; Haselbach, E.; Zachariasse, K. A. J. Phys. Chem. A 1999, 103, 7766.
52. Serrano-Andrés, L.; Merchán, M.; Roos, B. O.; Lindh, R. J. Am. Chem. Soc. 1995, 117, 3198.
53. Parusel, A. B. J.; Köhler, G.; Nooijen, M. J. Phys. Chem. A 1999, 105, 4056.
54. Frisch, M. J.; et al. Gaussian 03, revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2003.
55. Moro, G. Chem. Phys. 1987, 118, 167.
56. Lippert, E.; Rettig, W.; Bonačić-Koutecký, V.; Heisel, F.; Miehé, J. A. Adv. Chem. Phys. 1987, 68, 1.
57. Handbook of Chemistry and Physics, 64th ed.; CRC Press: Boca Raton, FL, 1983.
58. Horng, M. L.; Gardecki, J. A.; Papazyan, A.; Maroncelli, M. J. Phys. Chem. 1995, 99, 17311.
59. Horng, M. L.; Dahl, K.; Jones, G.; Maroncelli, M. Chem. Phys. Lett. 1999, 315, 363.
60. Murali, S.; Kharlanov, V.; Rettig, W.; Tolmachev, A. I.; Kropachev, A. V. J. Phys. Chem. A 2005, 109, 6420.
61. Haidekker, M. A.; Brady, T. P.; Lichlyter, D.; Theodorakis, E. A. Bioorg. Chem. 2005, 33, 415.
62. Carlotto, S.; Benzi, C.; Riccò, R.; Ferrante, C.; Maggini, M.; Polimeno, A.; Barone,V. Submitted to Chem. Phys. Lett.
63. De La Torre, J. G.; Bloomfield, V. A. Q. Rev. Biophys. 1981, 14, 81.
64. De La Torre, J. G.; Huertas, M. L.; Carrasco, B. J. Magn. Reson., Ser. B 2000, 147, 138.