A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes

ChemPhysChem

Volumn 4, Issue 10, 2003, Pages 1084-1094

  Han, Wen Ge ^a   Liu, Tiqing ^a,b   Himo, Fahmi ^a,c   Toutchkine, Alexei ^a   Bashford, Donald ^a,d   Hahn, Klaus M ^a   Noodleman, Louis ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b MONTANA STATE UNIVERSITY   (United States)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^d ST JUDE CHILDREN S RESEARCH HOSPITAL   (United States)

Author keywords

Density functional calculations; Self consistent reaction field; Solvatochromism; Solvent sensitive dyes; Vertical excitation

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FLUOROPHORES; MOLECULES; RED SHIFT;

ABSORPTION AND EMISSIONS; CONDUCTOR LIKE SCREENING MODELS; INTERMOLECULAR CHARGE TRANSFER; SELF-CONSISTENT REACTION FIELDS; SOLVATOCHROMIC PROPERTIES; SOLVATOCHROMISMS; UV/VISIBLE ABSORPTIONS; VERTICAL EXCITATION;

ORGANIC SOLVENTS;

ALCOHOL; COUMARIN; DYE; MEROCYANINE; METHANOL; SOLVENT; WATER;

ABSORPTION; ARTICLE; CALCULATION; CONDUCTOR; DIPOLE; EXCITATION; GAS; GEOMETRY; HYDROGEN BOND; LIGHT ABSORPTION; QUANTUM MECHANICS; SCREENING; SOLVENT EFFECT;

EID: 0242485220     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200300801     Document Type: Article

References (41)

1. C. Reichardt, Solvent Effects in Organic Chemistry, Verlag Chemie, Weinheim, 1979.
2. N. J. Turro, Modern Molecular Photochemistry University Science Books, Mill Valley, 1991.
3. T. Liu, W.-G. Han, F. Himo, G. M. Ullmann, D. Bashford, A. Toutchkine, K. Hahn, L. Noodleman, unpublished results.
4. M. J. Thompson, T. Liu, D. Bashford, E. D. Getzoff, L. Noodleman, unpublished results.
5. J. Chen, L. Noodleman, D.A. Case, D. Bashford, J. Phys. Chem. 1994, 98, 11 059-11 068.
6. D. Bashford, Scientific Computing in Object Oriented Parallel Environments (Lecture Nodes in Computer Science); Springer: Berlin, 1997, 240.
7. J. Li, C. L. Fisher, J. L. Chen, D. Bashford, L. Noodleman, Inorg. Chem. 1996, 35, 4694-4702.
8. J. Li, M. R. Nelson, C. Y. Peng, D. Bashford, L. Noodleman, J. Phys. Chem. A 1998, 102, 6311-6324.
9. K. M. Hahn, A. S. Waggoner, D. L. Taylor, J. Biol. Chem. 1990, 265, 20 335-20 345.
10. S. T. Abdel-Halim, J. Chem. Soc. Faraday Trans. 1993, 89, 55-57.
11. G. Jones II, W. R. Jackson, C. Choi, W. R. Bergmark, J. Phys. Chem. 1985, 89, 294-300.
12. T. Gustavsson, L. Cassara, V. Gulbinas, G. Gurzadyan, J.-C. Mialocq, S. Pommeret, M. Sorgius, P. van der Meulen, J. Phys. Chem. A 1998, 102, 4229-4245.
13. P. K. McCarthy, G. J. Blanchard, J. Phys. Chem. 1993, 97, 12 205-12 209.
14. A. Mühlpfordt, R. Schanz, N. P. Ernsting, V. Farztdinov, S. Grimme, Phys. Chem. Chem. Phys. 1999, 1, 3209-3218.
15. R. Królicki, W. Jarzeba, M. Mostafavi, I. Lampre, J. Phys. Chem. A 2002, 106, 1708-1713.
16. M. M. Davis, H. B. Hetzer, Anal. Chem. 1966, 38, 451-461.
17. D. L. Sackett, J. Wolff, Anal. Biochem. 1987, 167, 228-234.
18. A. Toutchkine, V. Kraynov, K. Hahn, J. Am. Chem. Soc. 2003, 125, 4132-4145.
19. ADF2000.02, Scientific Computing & Modeling, Amsterdam, 2000.
20. G. Te Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. Van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931-967.
21. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200-1211.
22. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
23. J. P. Perdew, Phys. Rev. B 1986, 33, 8822; 1986, 34, 7406 (erratum).
24. J. P. Perdew, Phys. Rev. B 1986, 33, 8822; 1986, 34, 7406 (erratum).
25. A. Klamt, G. Schuurmann, J. Chem. Soc., Perkin Trans. 1993, 2, 799-805.
26. A. Klamt, J. Phy. Chem. 1995, 99, 2224-2235.
27. A. Klamt, V. Jones, J. Chem. Phys. 1996, 105, 9972-9981.
28. D. Bashford, Curr. Opin. Struct. Biol. 1991, 1, 175.
29. D. Bashford, K. Gerwert, J. Mol. Biol. 1992, 224, 473-486.
30. C. Lim, D. Bashford, M. Karplus, J. Phys. Chem. 1991, 95, 5610-5620.
31. D. Bashford, D. A. Case, C. Dalvit, L. Tennant, P. E. Wright, Biochemistry 1993, 32, 8045-8056.
32. T. Ziegler, A. Rauk, E.J. Baerends, Theor. Chim. Acta 1977, 43, 261-271.
33. T. Ziegler, Chem. Rev. 1991, 91, 651-667.
34. K. Hahn, R. DeBiasio, D. L. Taylor, Nature 1992, 359, 736-738.
35. W.-G. Han, T. Lovell, T. Liu, L. Noodleman, ChemPhysChem 2002, 3, 167-178.
36. A. Klamt, J. Phys. Chem. 1996, 100, 3349-3353.
37. A. Mishra, R. A. Behera, P. K. Behera, B. K. Mishra, G. B. Behera, Chem. Rev. 2000, 100, 1973-2011.
38. P. Flükiger, H. P. Lüthi, S. Portmann, J. Weber, MOLEKEL 4.0 Swiss Center for Scientific Computing, Manno, Switzerland, 2000.
39. XMOL 1.3.1 Copyright 1990, 1991, 1992, 1993 Research Equipment, Inc. d/b/a Minnesota Supercomputer Center, Inc.
40. T. Sato, B. V. Smith, XFIG Drawing Program for X Window System Copyright (c) 1997-2000.
41. Xmgr V.4.1.2. Copyright 1991-1995 Paul J. Turner. Copyright 1996-1998 ACE/gr Development Team.