A TDDFT study of the fluorescence properties of three alkoxypyridylindolizine derivatives

Journal of Physical Chemistry A

Volumn 114, Issue 26, 2010, Pages 7094-7101

  Aittala, Pekka J ^a   Cramariuc, Oana ^a   Hukka, Terttu I ^a   Vasilescu, Marilena ^b   Bandula, Rodica ^b   Lemmetyinen, Helge ^a  

^a TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Romania)

Author keywords

[No Author keywords available]

Indexed keywords

B3LYP FUNCTIONALS; BASIS SETS; CONDUCTOR LIKE SCREENING MODELS; FLUORESCENCE MAXIMA; FLUORESCENCE PROPERTIES; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRICAL CHANGES; INDOLIZINE DERIVATIVE; NON-POLAR SOLVENTS; PYRIDYL; PYRROLOPYRIDINE; SOLVENT ENVIRONMENTS; STOKES SHIFT; TIME-DEPENDENT DFT;

FLUORESCENCE; SOLVENTS;

DENSITY FUNCTIONAL THEORY;

INDOLIZINE DERIVATIVE; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; QUANTUM THEORY; SPECTROFLUOROMETRY;

INDOLIZINES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SOLVENTS; SPECTROMETRY, FLUORESCENCE;

EID: 77954345946     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp9104536     Document Type: Article

References (46)

1. Michael, J. P. Nat. Prod. Rep. 1999, 16, 675
2. Nasir, A. I.; Gundersen, L.-L.; Rise, F.; Antonsen, Ø.; Kristensen, T.; Langhelle, B.; Bast, A.; Custers, I.; Haenen, G. R. M. M.; Wikström, H. Bioorg. Med. Chem. Lett. 1998, 8, 1829
3. Østby, O. B.; Dalhus, B.; Gundersen, L.-L.; Rise, F.; Bast, A.; Haenen, G. R. M. M. Eur. J. Org. Chem. 2000, 9, 3763
4. Cheng, Y.; Ma, B.; Wudl, F. J. Mater. Chem. 1999, 9, 2183
5. Rotaru, A. V.; Druta, I. D.; Oeser, T.; Müller, T. J. J. Helv. Chim. Acta 2005, 88, 1798
6. Vlahovici, A.; Druta, I.; Andrei, M.; Cotlet, M.; Dinica, R. J. Lumin. 1999, 82, 155
7. Vasilescu, M.; Bandula, R.; Dumitrascu, F.; Lemmetyinen, H. J. Fluoresc. 2006, 16, 631
8. Simonyan, V. V.; Zinin, A. I.; Babaev, E. V.; Jug, K. J. Phys. Org. Chem. 1998, 11, 201
9. Surpateanu, G. G.; Becuwe, M.; Lungu, N. C.; Dron, P. I.; Fourmentin, S.; Landy, D.; Surpateanu, G. J. Photochem. Photobiol. Chem. 2007, 185, 312
10. Park, C.-H.; Ryabova, V.; Seregin, I. V.; Sromek, A. W.; Gevorgyan, V. Org. Lett. 2004, 6, 1159
11. López, S.; Rodriquez, V.; Montenegro, J.; Saá, C.; Alvarez, R.; López, C. S.; de Lera, A. R.; Simon, R.; Lazarova, T.; Padros, E. ChemBioChem 2005, 6, 2078
12. Aittala, P. J.; Cramariuc, O.; Vasilescu, M.; Bandula, R.; Hukka, T. I. Chem. Phys. 2009, 360, 162
13. Wiench, J. W.; Stefaniak, L.; Webb, G. A. J. Mol. Struct. 2002, 605, 33
14. Jacquemin, D.; Perpéte, E. A.; Scalmani, G.; Frish, M. J.; Ciofini, I.; Adamo, C. Chem. Phys. Lett. 2007, 448, 3
15. Jacquemin, D.; Perpéte, E. A.; Scalmani, G.; Frisch, M. J.; Ciofini, I.; Adamo, C. Chem. Phys. Lett. 2006, 421, 272
16. Li, Z.; Ren, A.; Guo, J.; Yang, T.; Goddard, J. D.; Feng, J. J. Phys. Chem. A 2008, 112, 9796
17. Toivonen, T. L. J.; Hukka, T. I. Chem. Phys. Lett. 2007, 444, 107
18. Plötner, J.; Dreuw, A. Chem. Phys. 2008, 347, 472
19. Lukes, V.; Aquino, A. J. A.; Lischka, H.; Kauffmann, H-. K. J. Phys. Chem. B 2007, 111, 7954
20. Czerwiński, W.; Lindén, L. Å.; Rabek, J. F. J. Mater. Sci. C 2000, 35, 455
21. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346
22. Arnim, M. V.; Ahlrichs, R. J. Comput. Chem. 1998, 19, 1746
23. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454
24. Bauernschmitt, R.; Häser, M.; Treutler, O.; Ahlrichs, R. Chem. Phys. Lett. 1997, 264, 573
25. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433
26. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2004, 121, 12772 (E)
27. Dirac, P. A. M. Proc. R. Soc. London, Ser. A 1929, 123, 714
28. Slater, J. C. Phys. Rev. 1951, 81, 385
29. Becke, A. D. Phys. Rev. A 1988, 38, 3098
30. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
31. Becke, A. D. J. Chem. Phys. 1993, 98, 1372
32. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200
33. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
34. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244
35. Perdew, J. P.; Burke, K.; Ernzehof, M. Phys. Rev. Lett. 1996, 77, 3865
36. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
37. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829
38. Turbomole 5.10, Program Package for ab initio Electronic Structure Calculations, user's manual, 2008.
39. Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 5, 799
40. Schäfer, A.; Klamt, A.; Sattel, D.; Lohrenz, J. C. W.; Eckert, F. Phys. Chem. Chem. Phys. 2000, 10, 2187
41. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027
42. Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161
43. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165
44. Johansson, M. P.; Olsen, J. J. Chem. Theory Comput. 2008, 4, 1460
45. Tozer, D. J. J. Chem. Phys. 2003, 119, 12697
46. Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009