Theoretical study of the photoinduced intramolecular proton transfer and rotational processes in 2-(2′hydroxyphenyl)-4-methyloxazole in gas phase and embedded in β-cyclodextrin

Journal of Photochemistry and Photobiology A: Chemistry

Volumn 173, Issue 3 SPEC. ISS., 2005, Pages 365-374

  Casadesús, Ricard ^a   Moreno, Miquel ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

2 (2 Hydroxyphenyl) 4 methyloxazole; Host guest complexes; Intramolecular proton transfer; RRKM theory; cyclodextrin

Indexed keywords

EID: 21644481737     PISSN: 10106030     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jphotochem.2005.04.016     Document Type: Article

References (54)

1. K.E. Drexler Nanosystems: Molecular machinery in: Manufacturing and Computation 1992 Wiley New York
2. J. Szetjli Cyclodextrins and Their Inclusion Complexes 1982 Académiai Kiadó Budapest
3. Special issue (5) on cyclodextrins Chem. Rev. 98 1998
4. J. Szetjli Cyclodextrin Technology 1988 Kluwer Academic Publishers Dordrecht
5. G. Wenz Angew. Chem. Int. Ed. Engl. 33 1994 803
6. P. Bortolus S. Monti in: D.C. Neckers D.H. Volman G. Von Bunau (Eds.), Advances in Photochemistry 1996 Wiley New York
7. A. Douhal Ber. Bunsenges. Phys. Chem. 102 1998 448
8. A. Douhal Chem. Rev. 104 2004 1955
9. Z.-P. Yi H.-L. Chen Z.-Z. Huang Q. Huang J.-S. Yu J. Chem. Soc., Perkin Trans. 2 2000 121
10. J.L. Szetjtli in: J.L. Atwood J.E.D. Davies D.D. MacNicol F. Vögtle (Eds.), Comprehensive Supramolecular Chemistry vol. 3 1996 Pergamon Press New York
11. Supramolecular Chemistry in: J.M. Lehn (Ed.), Concepts and Perspectives 1995 VCH Publishers New York
12. V. Balzani F. Scandolla (Eds.), Supramolecular Chemistry 1991 Ellis Horword London
13. A. Douhal F. Amat-Guerri A.U. Acuña Angew. Chem. Int. Ed. Engl. 36 1997 1514
14. A. Douhal T. Fiebig M. Chachisvilis A.H. Zewail J. Phys. Chem. A 102 1998 1657
15. M. Milewski W. Augustyniak A. Maciejewski J. Phys. Chem. A 102 1998 7427
16. I. García-Ochoa M.-A. Díez-López M.H. Viñas L. Santos E. Martínez-Ataz F. Amat-Guerri A. Douhal Chem. Eur. J. 5 1999 897
17. W.M. Nau X. Zhang J. Am. Chem. Soc. 121 1999 8022
18. G. Grabner K. Rechthaler B. Mayer G. Köhler K. Rotkiewicz J. Phys. Chem. A 104 2000 1365
19. J.A. Thoma L. Stewart in: R.L. Whistler E.F. Paschall (Eds.), Starch: Chemistry and Technology 1965 Academic Press New York
20. G. Li L.B. McGown Science 264 1994 249
21. F. Cacialli J.S. Wilson J.J. Michels C. Daniel C. Silva R.H. Friend N. Severin P. Samori J.P. Rabe J.M. O'Connell P.N. Taylor H.L. Anderson Nature Mater. 1 2002 160
22. A.V. Kabashin M. Meunier C. Kingston J.H.T. Luong J. Phys. Chem. B 107 2003 4527
23. A.H. Zewail Femtochemistry - Ultrafast Dynamics of the Chemical Bond vols. I and II 1994 Word Scientific New Jersey and Singapore
24. A.H. Zewail J. Phys. Chem. A 104 2000 5660
25. M.A. El-Sayed I. Tanaka T.N. Molin (Eds.), Ultrafast Processes in Chemistry and Biology - Chemistry for the 21st Century 1994 Blackwell Scientific Oxford
26. E. Schreiber (Ed.), Femtosecond Real-Time Spectroscopy of Small Molecules and Clusters 1998 Springer New York
27. V. Guallar J.M. Lluch M. Moreno F. Amat-Guerri A. Douhal J. Phys. Chem. 100 1996 19789
28. A.H. Zewail A. Douhal D. Zhong Proc. Natl. Acad. Sci. U.S.A. 97 2000 14056
29. R. Casadesús M. Moreno J.M. Lluch Chem. Phys. Lett. 356 2002 423
30. P.C. Hariharan J.A. Pople Mol. Phys. 27 1974 209
31. J.B. Foresman M. Head-Gordon J.A. Pople M.J. Frisch J. Phys. Chem. 96 1992 135
32. H.B. Schlegel J. Comput. Chem. 17 1996 49
33. R. Bauernschmitt R. Ahlrichs Chem. Phys. Lett. 256 1996 454
34. M.E. Casida C. Jamorski K.C. Casida D.R. Salahub J. Chem. Phys. 108 1998 4439
35. R.E. Stratmann G.E. Scuseria M.J. Frisch J. Chem. Phys. 109 1998 8218
36. C.T. Lee W.T. Yang R.G. Parr Phys. Rev. B 37 1988 785
37. A.D. Becke J. Chem. Phys. 98 1993 5648
38. P.J. Stephens F.J. Devlin C.F. Chabalowski M.J. Frisch J. Phys. Chem. 98 1994 11623
39. S. Dapprich I. Komáromi K.S. Byun K. Morokuma M.J. Frisch J. Mol. Struct. (Theochem.) 461/462 1999 1
40. J.J.P. Stewart J. Comput. Chem. 10 1989 209
41. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennuci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andrés, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Gaussian Inc., Pittsburgh, PA, 1998.
42. J.I. Steinfeld J.S. Francisco W.L. Hase Chemical Kinetics and Dynamics 1989 Prentice Hall Englewood Cliffs, NJ
43. T. Beyer D.A. Swinehart ACM Commun. 16 1973 379
44. W.H. Miller J. Am. Chem. Soc. 101 1979 6810
45. H.S. Johnston Gas Phase Reaction Rate Theory 1966 Ronald Press New York
46. M. Kitagawa M. Sakurai H. Hoshi Chem. Lett. 1988 895
47. D.M. Davies J.R. Savage J. Chem. Res. (S) 1993 94
48. O. Vendrell M. Moreno J.M. Lluch J. Chem. Phys. 117 2002 7525
49. R. Casadesús O. Vendrell M. Moreno J.M. Lluch Chem. Phys. Lett. 405 2005 187
50. O. Vendrell R. Gelabert M. Moreno J.M. Lluch Chem. Phys. Lett. 396 2004 202
51. A. Dreuw J.L. Weisman M. Head-Gordon J. Chem. Phys. 119 2003 2943
52. A.L. Sobolewski W. Domcke Chem. Phys. 294 2003 73
53. V. Guallar V.S. Batista W.H. Miller J. Chem. Phys. 113 2000 9510
54. O. Vendrell M. Moreno J.M. Lluch S. Shames-Schiffer J. Phys. Chem. B 108 2004 6616