Computational study of the one- And two-photon absorption and circular dichroism of (L)-tryptophan

Journal of Physical Chemistry B

Volumn 114, Issue 19, 2010, Pages 6500-6512

  Guillaume, Maxime ^a,e   Ruud, Kenneth ^a   Rizzo, Antonio ^b   Monti, Susanna ^b   Lin, Zijing ^c,d   Xu, Xuee ^c,d  

^a UNIVERSITY OF TROMSØ   (Norway)

^b AREA DELLA RICERCA   (Italy)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^d UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^e UNIVERSITY OF MONS   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; COMPUTER SIMULATION; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; GASES; LIGHT ABSORPTION; LUMINESCENCE OF ORGANIC SOLIDS; PHOTONS; TWO PHOTON PROCESSES; WATER ABSORPTION;

A-DENSITY; CIRCULAR DICHROISM SPECTRA; COMPUTATIONAL MODEL; COMPUTATIONAL STUDIES; CONTINUUM MODEL; EFFECT OF WATER; EQUILIBRIUM GEOMETRIES; EXCHANGE-CORRELATION FUNCTIONALS; EXCITED ELECTRONIC STATE; FUNCTIONAL YIELD; FUNCTIONALS; GASPHASE; LINEAR SPECTROSCOPY; PHASE DEPENDENT; POLARIZABLE CONTINUUM MODEL; RESPONSE PROPERTIES; ROOM TEMPERATURE; ROTATIONAL STRENGTH; SIMULATED SPECTRA; TIME-DEPENDENT DFT; TWO-PHOTON ABSORPTIONS; TWO-PHOTON SPECTRA;

DICHROISM;

SOLVENT; TRYPTOPHAN;

ABSORPTION; ARTICLE; CHEMISTRY; CIRCULAR DICHROISM; GAS; PHOTON; QUANTUM THEORY;

ABSORPTION; CIRCULAR DICHROISM; GASES; PHOTONS; QUANTUM THEORY; SOLVENTS; TRYPTOPHAN;

EID: 77955495044     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1004659     Document Type: Article

References (83)

1. Condon, E. U. Rev. Mod. Phys. 1937, 55, 2789.
2. Craig, D. P.; Thirunamachandran, T. Molecular Quantum Electrodynamics. An Introduction to Radiation Molecule Interaction; Dover Publications, Inc.: Mineaol, NY, 1984.
3. Barron, L. D. Molecular light scattering and optical activity; Cambridge University Press: Cambridge, 2004.
4. Nafie, L. A.; Keiderling, T. A.; Stephens, P. J. J. Am. Chem. Soc. 1976, 98, 2715.
5. Hecht, L.; Barron, L. D. In Modern aspects Of Raman Spectroscopy; Laserna, J. J., Ed.; Wiley: New York, 1996; pp 265-304.
6. Göppert-Mayer, M. Ann. Phys. (Leipzig) 1931, 9, 273.
7. Lin, S. H.; Fujimura, Y.; Neusser, H. J.; Schlag, E. W. Multiphoton Spectroscopy of Molecules; Academic Press: New York, 1984.
8. Lambropoulos, P. Eberly, J. H., Eds. Multiphoton Processes; Wiley Interscience: New York, 1978.
9. Tinoco, I., Jr. J. Chem. Phys. 1975, 62, 1006.
10. Olsen, J.; Jørgensen, P. J. Chem. Phys. 1985, 82, 3235.
11. Olsen, J.; Jørgensen, P. In Modern Electronic Structure Theory, Part II; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 857.
12. Sałek, P.; Vahtras, O.; Helgaker, T.; Ågren, H. J. Chem. Phys. 2002, 117, 9630.
13. Jansík, B.; Rizzo, A.; Ågren, H. Chem. Phys. Lett. 2005, 414, 461.
14. Rizzo, A.; Jansík, B.; Bondo Pedersen, T.; Ågren, H. J. Chem. Phys. 2006, 125, 064113.
15. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
16. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
17. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
18. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
19. Yanai, Y.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51.
20. Peach, M. J. G.; Helgaker, T.; Sałek, P.; Keal, T. W.; Lutnæs, O. B.; Tozer, D. J.; Handy, N. C. Phys. Chem. Chem. Phys. 2006, 8, 558.
21. Paterson, M. J.; Christiansen, O.; Pawłowski, F.; Jørgensen, P.; Hättig, C.; Helgaker, T.; Sałek, P. J. Chem. Phys. 2006, 124, 054322.
22. Shcherbin, D.; Ruud, K. Chem. Phys. 2008, 349, 234.
23. Jansík, B.; Rizzo, A.; Ågren, H. J. Phys. Chem. B 2007, 111, 446.
24. Erratum, ibid, Jansík, B.; Rizzo, A.; Ågren, H. J. Phys. Chem. B 2007 111, 2409.
25. Jansík, B.; Rizzo, A.; Ågren, H.; Champagne, B. J. Chem. Theor. Comput. 2008, 4, 457.
26. Rizzo, A.; Lin, N.; Ruud, K. J. Chem. Phys. 2008, 128, 164312.
27. Toro, C.; De Boni, L.; Lin, N.; Santoro, F.; Rizzo, A.; Hernández, F. E. Chem.-Eur. J. 2010, 16, 3504.
28. Lin, N.; Santoro, F.; Rizzo, A.; Luo, Y.; Zhao, X.; Barone, V. J. Phys. Chem. A 2009, 113, 4198.
29. Szłucki, J.; Strȩk, W. J. Chem. Phys. 1986, 85, 5547.
30. Gunde, K. E.; Richardson, F. S. Chem. Phys. 1995, 194, 195.
31. Hache, F.; Mesnil, H.; Schanne-Klein, M. C. Phys. Rev. B 1999, 60, 6405.
32. Mesnil, H.; Hache, F. Phys. Rev. Lett. 2000, 85, 4257.
33. Mesnil, H.; Schanne-Klein, M. C.; Hache, F.; Alexandre, M.; Lemercier, G.; Andraud, C. Chem. Phys. Lett. 2001, 338, 269.
34. Mesnil, H.; Schanne-Klein, M. C.; Hache, F. Phys. Rev. A 2002, 66, 013802.
35. Alexandre, M.; Lemercier, G.; Andraud, C.; Mesnil, H.; Schanne-Klein, M. C.; Hache, F. Synth. Met. 2002, 127, 135.
36. Markowicz, P. P.; Samoc, M.; Cerne, J.; Prasad, P. N.; Pucci, A.; Ruggeri, G. Opt. Express 2004, 12, 5209.
37. De Boni, L.; Toro, C.; Hernández, F. E. Opt. Lett. 2008, 33, 2958.
38. Wanapun, D.; Wampler, R. D.; Begue, N. J.; Simpson, G. J. Chem. Phys. Lett. 2008, 455, 6.
39. Toro, C.; De Boni, L.; Lin, N.; Santoro, F.; Rizzo, A.; Hernández, F. E. Chirality, in press.
40. Miertuš, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
41. Cammi, R.; Tomasi, J. J. Comput. Chem. 1995, 16, 1449.
42. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
43. Kierdaszuk, B.; Gryczynski, I.; Modrak-Wojcik, A.; Bzowska, A.; Shugar, D.; Lakowicz, J. R. Photochem. Photobiol. 1995, 61, 319.
44. Blom, M. N.; Compagnon, I.; Polfer, N. C.; von Helden, G.; Meijer G.; Suhai, S.; Paizs, B.; Oomens, J. J. Phys. Chem. A 2007, 111, 7309.
45. Lin, N.; Luo, Y.; Santoro, F.; Zhao, X.; Rizzo, A. Chem. Phys. Lett. 2008, 464, 144.
46. Lin, N.; Santoro, F.; Zhao, X.; Rizzo, A.; Barone, V. J. Phys. Chem. A 2008, 112, 12401.
47. McClain, W. M. Acc. Chem. Res. 1974, 7, 129.
48. Bondo Pedersen, T.; Koch, H.; Ruud, K. J. Chem. Phys. 1999, 110, 2883.
49. Huang, Z.; Lin, Z. J. Phys. Chem. A 2005, 109, 2656.
50. Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 1993, 2, 799.
51. Andzelm, J.; Kölmel, C.; Klamt, A. J. Chem. Phys. 1995, 103, 9312.
52. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995.
53. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669.
54. Takano, Y.; Houk, K. N. J. Chem. Theory Comput. 2005, 1, 70.
55. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
56. Mikkelsen, K. V.; Cesar, A.; Ågren, H.; Jensen, H. J. A. J. Chem. Phys. 1995, 103, 9010.
57. Cammi, R.; Frediani, L.; Mennucci, B.; Tomasi, J.; Ruud, K.; Mikkelsen, K. V. J. Chem. Phys. 2002, 117, 13.
58. Cammi, R.; Frediani, L.; Mennucci, B.; Ruud, K. J. Chem. Phys. 2003, 119, 5818.
59. Kongsted, J.; Bondo Pedersen, T.; Osted, A.; Hansen, A. E.; Mikkelsen, K. V.; Christiansen, O. J. Phys. Chem. A 2004, 108, 3632.
60. Pecul, M.; Marchesan, D.; Ruud, K.; Coriani, S. J. Chem. Phys. 2005, 122, 024106.
61. Frediani, L.; Rinkevicius, Z.; Ågren, H. J. Chem. Phys. 2005, 122, 244104.
62. Zhao, K.; Ferrighi, L.; Frediani, L.; Wang, C.-K.; Luo, Y. J. Chem. Phys. 2007, 126, 204509.
63. Ferrighi, L.; Frediani, L.; Fossgaard, E.; Ruud, K. J. Chem. Phys. 2007, 127, 244103.
64. Cappelli, C.; Mennucci, B.; Tomasi, J.; Cammi, R.; Rizzo, A.; Rikken, G. L. J. A.; Mathevet, R.; Rizzo, C. J. Chem. Phys. 2003, 118, 10712.
65. Cappelli, C.; Mennucci, B.; Cammi, R.; Rizzo, A. J. Phys. Chem. B 2005, 109, 18706.
66. Jansík, B.; Rizzo, A.; Frediani, L.; Ruud, K.; Coriani, S. J. Chem. Phys. 2006, 125, 234105.
67. Rizzo, A.; Frediani, L.; Ruud, K. J. Chem. Phys. 2007, 127, 164321.
68. Rizzo, A. In Continuum solVation methods in Chemical Physics: Theory and application, ISBN: 978-0-470-02938-1; Mennucci, B., Cammi, R., Eds.; Wiley: New York, 2007; pp 252-264.
69. Bak, K. L.; Hansen, A. E.; Ruud, K.; Helgaker, T.; Olsen, J.; Jørgensen, P. Theor. Chim. Acta 1995, 90, 441.
70. fR of our eq 6.
71. Pecul, M.; Ruud, K.; Helgaker, T. Chem. Phys. Lett. 2004, 388, 110.
72. London, F. J. Phys. Radium 1937, 8, 397.
73. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; 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, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03, revision A.1; Gaussian, Inc.: Pittsburgh, PA, 2003.
74. Norman, P.; Jonsson, D.; Ågren, H.; Dahle, P.; Ruud, K.; Helgaker, T.; Koch, H. Chem. Phys. Lett. 1996, 253, 1.
75. Fossgård, E.; Ruud, K. J. Comput. Chem. 2006, 27, 326.
76. DALTON, a molecular electronic structure program, release 2.0; 2005, see http://www.kjemi.uio.no/software/dalton/dalton.html.
77. Auer, H. J. Am. Chem. Soc. 1973, 95, 3003.
78. Available Supporting Information.
79. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. J. Chem. Phys. 2008, 128, 044118.
80. Peach, M. J. G.; Le Sueur, C. R.; Ruud, K.; Guillaume, M.; Tozer, D. J. Phys. Chem. Chem. Phys. 2009, 11, 4470.
81. Skomorowski, W.; Pecul, M.; Salek, P.; Helgaker, T. J. Chem. Phys. 2007, 127, 085102.
82. Pecul, M.; Ruud, K.; Rizzo, A.; Helgaker, T. J. Phys. Chem. A 2004, 108, 4269.
83. Marchesan, D.; Coriani, S.; Forzato, C.; Nitti, P.; Pitacco, G.; Ruud, K. J. Phys. Chem. A 2005, 109, 1449.