Theoretical electronic spectra of 2-aminopurine in vapor and in water

International Journal of Quantum Chemistry

Volumn 106, Issue 13, 2006, Pages 2564-2577

  Borin, Antonio Carlos ^a   Serrano Andrés, Luis ^b   Ludwig, Valdemir ^a   Coutinho, Kaline ^a   Canuto, Sylvio ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

2 aminopurine; CASPT2; Electronic spectroscopy; Solvatochromic shifts

Indexed keywords

ABSORPTION SPECTROSCOPY; ISOMERS; MONTE CARLO METHODS; PHASE TRANSITIONS; WATER;

2-AMINOPURINE; CASPT2; ELECTRONIC SPECTROSCOPY; SOLVATOCHROMIC SHIFTS;

QUANTUM THEORY;

EID: 33749236488     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20967     Document Type: Conference Paper

References (69)

1. Serrano-Andrés, L.; Roos, B. O. J Am Chem Soc 1996, 118, 185.
2. Fülscher, M. P.; Serrano-Andrés, L.; Roos, B. O. J Am Chem Soc 1997, 119, 6168.
3. Borin, A. C; Serrano-Andrés, L.; Fülscher, M. P.; Roos, B. O. J Phys Chem A 1999, 103, 1838.
4. Borin, A. C.; Serrano-Andrés, L. J Mol Struct (Theochem) 1999, 464, 121.
5. Borin, A. C.; Serrano-Andrés, L. Chem Phys 2000, 262, 253.
6. Serrano-Andrés, L.; Borin, A. C. Chem Phys 2000, 262, 267.
7. Borin, A. C.; Serrano-Andrés, L.; Ludwig, V.; Canuto, S. Phys Chem Chem Phys 2003, 5, 5001.
8. Ludwig, V.; Coutinho, K.; Borin, A. C.; Canuto, S. Int J Quantum Chem 2003, 95, 572.
9. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O. J Chem Phys 1992, 96, 1218.
10. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Malmqvist, P.-Å. ; Serrano-Andrés, L.; Pierloot, K.; Merchán, M. In Advances in Chemical Physics: New Methods in Computational Quantum Mechanics; Prigogine, I. ; Rice, S. A., Eds.; John Wiley & Sons: New York, 1996; p 219.
11. Merchán, M; Serrano-Andrés. L. In Computational Photochemistry; Olivucci, M., Ed.; Elsevier: Amsterdam, 2003; p 1.
12. Crespo-Hernández, C. E.; Cohen, B.; Hare, P. M.; Kohler, B.; Chem Rev 2004, 104, 1977.
13. Merchán, M.; Serrano-Andrés, L. J Am Chem Soc 2003, 125, 8108.
14. Serrano-Andrés, L.; Merchán, M.; Borin. A. C. (unpublished).
15. Perun, S.; Sobolewski, A. L.; Domcke, W. J Am Chem Soc 2005, 127, 6257.
16. Callis, P. R. Annu Rev Phys Chem 1983, 34, 329.
17. Holmén, A.; Nordén, B.; Albinsson, B. J Am Chem Soc 1997, 119, 3114.
18. Goodman, M. F.; Watanabe, S. M. Proc Natl Acad Sci USA 1981, 78, 2864.
19. Mendelman, L. V.; Boosalis, M. S.; Petruska, J.; Goodman, M. F. J Biol Chem 1989, 264, 14415.
20. Nordlund, T. M.; Andersson, L.; Nilsson, L.; Rigler, R.; Gräslund, A.; McLaughlin, L. W. Biochemistry 1989, 28, 9095.
21. Guest, C. R.; Hochstrasser, R. A.; Sowers, L. C.; Millar, D. P. Biochemistry 1991, 30, 3271.
22. Hochstrasser, R. A.; Carver T.E.; Sowers L. C.; Millar, D. P. Biochemistry 1994, 39, 11971.
23. Rachofsky, E. L.; Ross, J. B. A.; Kraus, M.; Osman, R. J Phys Chem A 2001, 105, 190.
24. Merchán, M.; Serrano-Andrés, L.; Fülscher, M. P.; Roos, B. O. In Recent Advances in Multireference Theory; Hirao, K., Ed.; World Scientific: Singapore, 1999; p 162.
25. Serrano-Andrés, L.; Merchán, M. In Encyclopedia of Computational Chemistry; Schleyer, P. R.; Schaefer, H. F.; Schreiner, P.; Jorgensen, W. L.; Thiel, W., Eds.; Wiley: Chichester, UK, 2004.
26. Canuto, S.; Courinho, K. Adv Quantum Chem 1997, 28, 89.
27. Coutinho, K.; Canuto, S. J Chem Phys 2000, 113, 9132.
28. Canuto, S.; Coutinho, K.; Trzesniak, D. Adv Quantum Chem 2002, 41, 161.
29. Malaspina, T.; Coutinho, K.; Canuto, S. J Chem Phys 2002, 117, 1962.
30. Roos, B. O. In Advances in Chemical Physics. Ab Initio Methods in Quantum Chemistry; Vol II; Lawley, K. P. Ed.; John Wiley & Sons: Chichester, UK, 1987; p 399.
31. Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor Chim Acta 1990, 77, 291.
32. Roos, B. O.; Fülscher, M. P.; Malmqvist, P.-Å.; Serrano-André, L.; Merchán, M. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer/Academic: The Netherlands, 1995; p 357.
33. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M.; Molina, B. J Mol Struct (Theochem) 1996, 388, 257.
34. Malmqvist, P.-Å.; Roos, B. O. Chem Phys Lett 1989, 155, 189.
35. Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M. R. A.; Cooper, D. L.; Fülscher, M. P.; Graaf, C.; Hess, B. A.; Karlström, G.; Malmqvist, P.-Å.; Nakajima, T.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B. O.; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Stålring, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O. MOLCAS; Version 5; Lund University: Lund, Sweden, 2000.
36. Coutinho, K.; Canuto, S.; Zerner, M. C. J Chem Phys 2000, 112, 9874.
37. Allen, M. P.; Tildesley, D. J Computer Simulation of Liquids; Oxford University Press: Oxford, UK, 1987.
38. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J Chem Phys 1953, 21, 1087.
39. Coutinho, K.; Canuto, S. A Monte Carlo Program for Molecular Liquid Simulation. University of São Paulo; São Paulo, SP, Brazil, 2000.
40. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht; The Netherlands, 1981; p 331.
41. Jorgensen, W. L.; Briggs, J. M.; Contreras, M. L. J Phys Chem 1990, 94, 1683.
42. Jorgensen, W. L.; Severance, D. L. J Am Chem Soc 1990, 112, 4768.
43. Breneman, C. M.; Wiberg, K. B. J Comp Chem 1990, 11, 361.
44. Serrano-Andrés, L.; Merchán, M.; Borin, A. C.; Stålring, J. Int J Quantum Chem 2001, 84, 181.
45. Jean, J. M.; Hall, K. B. J Phys Chem A 2000, 104, 1930.
46. Broo, A.; Holmén, A. Chem Phys 1996, 211, 147.
47. Majoube, M.; Millié, P.; Turpin, P. Y.; Vergoten, G. J Mol Struct 1995, 355, 147.
48. Serrano-Andrés, L.; Fülscher, M. P.; Roos, B. O.; Merchán, M. J Phys Chem 1996, 100, 6484.
49. Platt, J. R. J Chem Phys 1949, 17, 489.
50. Santhosh, C.; Mishra, P. C. Spectrochim Acta 1991, 47A, 1685.
51. Mishra, P. C.; Mishra, S. K.; Shukla, M. K. Spectrochim Acta 1990, 56A, 1355.
52. Broo, A. J Phys Chem A 1998, 102, 526.
53. Mennucci, B.; Toniolo, A.; Tomasi, J. J Phys Chem A 2001, 105, 4749.
54. Zhang, R.; Ai, X.; Zhang, X.; Zhang, Q. J Mol Struct (Theochem) 2004, 680, 21.
55. Pal, S. K.; Peon, J.; Zewail, A. H. Chem Phys Lett 2002, 363, 57.
56. Smagowics, J.; Wierzchowshi, K.L. J Lumin 1974, 8, 210.
57. Cancès, E.; Mennucci, B.; Tomasi, J. J Chem Phys 1997, 107, 3032.
58. Vreven, T.; Morokuma, K. J Comp Chem 2000, 21, 1419.
59. Rachsfsky, E. L; Sowers, L.; Hawkins, M. L.; Balis, F. M.; Laws, W. R.; Roos, J. B. A. Proc SPIE 3256, 1998, 68.
60. Fiebig, T.; Wan, C.; Zewail A. H. Chem Phys Chem 2002, 3, 781.
61. Neely, R. K.; Magennis, S. W.; Dryden, D. T. F.; Jones, A. C. J Phys Chem B 2004, 108, 17606.
62. Somsen, O. J. G.; Hoeck. A. Van; Chem Phys Lett 2005, 402, 61.
63. Mir, E.; Kleinermanns, K.; Grace, L.; De Vries, M. S. J Phys Chem A 2001, 105, 5106.
64. Seefeld, K. A.; Plützer, C.; Löwenich, C.; Häber, T.; Linder, R.; Kleinermanns, K.; Tatchen, J.; Marian, M. Phys Chem Chem Phys 2005, 7, 3021.
65. McCullough, A. K.; Dodson, M. L.; Scharer, O. D.; Lloyd, R. S. Biol Chem 1997, 272, 27210.
66. Ward, D. C.; Reich, E.; Stryer L. J Biol Chem 1969, 244, 1228.
67. Rubio-Pons, O.; Serrano-Andrés, L.; M. Merchán, M. J Phys Chem A 2001, 105, 9664.
68. Öhrn, A; Karlström G. J Phys Chem 2004, 108, 8452.
69. Harden, M. R.; Jarvest, L. R.; Slawin, A. M. Z.; Williams, D. J Nucleosides 1990, 9, 499.