Nonadiabatic ab initio dynamics of a model protonated schiff base of 9-cis retinal

Journal of Physical Chemistry A

Volumn 114, Issue 32, 2010, Pages 8190-8201

  Chung, Wilfredo Credo ^a   Nanbu, Shinkoh ^b   Ishida, Toshimasa ^a  

^a KYOTO UNIVERSITY   (Japan)

^b SOPHIA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO DYNAMICS; AB INITIO QUANTUM CHEMICAL CALCULATIONS; ACTIVE SPACES; BASIS SETS; CAS-SCF; CIS-TRANS ISOMERIZATION; ENERGETIC BARRIERS; EXPERIMENTAL OBSERVATION; INTRINSIC PROPERTY; NON-ADIABATIC; NON-ADIABATIC TRANSITIONS; NONADIABATIC MOLECULAR DYNAMICS; ON-THE-FLY; ORBITALS; PHOTO-INDUCED; PROTONATED SCHIFF BASE; QUANTUM CHEMICAL; REACTION TIME; SELF-CONSISTENT FIELD; TRANSITION REGIONS; TWIST ANGLES; X RAY CRYSTALS;

CHROMOPHORES; COMPUTER SIMULATION; CRANKSHAFTS; EXCITED STATES; FUNCTIONAL GROUPS; ISOMERS; MOLECULAR DYNAMICS; OPHTHALMOLOGY; PROTONATION; QUANTUM CHEMISTRY; QUANTUM YIELD; REACTION KINETICS;

ISOMERIZATION;

9 CIS RETINAL; 9-CIS-RETINAL; FENFLURAMINE; ISORHODOPSIN; PROTON; RETINAL; RHODOPSIN; SCHIFF BASE;

ARTICLE; CHEMISTRY; CONFORMATION; KINETICS; MOLECULAR DYNAMICS; PHOTOCHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

FENFLURAMINE; KINETICS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PHOTOCHEMICAL PROCESSES; PROTONS; QUANTUM THEORY; RETINALDEHYDE; RHODOPSIN; SCHIFF BASES; THERMODYNAMICS;

EID: 77955616233     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp103253b     Document Type: Article

References (34)

1. Prasad, P. N., Introduction to Biophotonics; John Wiley & Sons: 2003.
2. Björn, L. O. The Photochemical Reactions in Biological Light Perception and Regulation. In Photobiology: The Science of Light and Life; Björn, L. O., Ed.; Kluwer Academic: Dordrecht, 2002; pp 157.
3. Schoenlein, R. W.; Peteanu, L. A.; Mathies, R. A.; Shank, C. V. Science 1991, 254, 412
4. Hurley, J. B.; Ebrey, T. G.; Honig, B.; Ottolenghi, M. Nature 1977, 270, 540
5. Schoenlein, R. W.; Peteanu, L. A.; Wang, Q.; Mathies, R. A.; Shank, C. V. J. Phys. Chem. 1993, 97, 12087
6. Fan, J.; Rohrer, B.; Moiseyev, G.; Ma, J. X.; Crouch, R. K. Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 13662
7. Yoshizawa, T.; Wald, G. Nature 1963, 197, 1279
8. Schick, G. A.; Cooper, T. M.; Holloway, R. A.; Murray, L. P.; Birge, R. R. Biochemistry 1987, 26, 2556
9. Hug, S. J.; Lewis, J. W.; Kliger, D. S. J. Am. Chem. Soc. 1988, 110, 1998
10. Nakamichi, H.; Buss, V.; Okada, T. Biophys. J. 2007, 92, L106
11. Okada, T.; Sugihara, M.; Bondar, A. N.; Elstner, M.; Entel, P.; Buss, V. J. Mol. Biol. 2004, 342, 571
12. Strambi, A.; Coto, P. B.; Frutos, L. M.; Ferre, N.; Olivucci, M. J. Am. Chem. Soc. 2008, 130, 3382
13. Ishida, T.; Nanbu, S.; Nakamura, H. J. Phys. Chem. A 2009, 113, 4356
14. Zhu, C. Y.; Nakamura, H. J. Chem. Phys. 1994, 101, 4855
15. Zhu, C. Y.; Nakamura, H. J. Chem. Phys. 1994, 101, 10630
16. Zhu, C. Y.; Nakamura, H. J. Chem. Phys. 1995, 102, 7448
17. Nakamura, H. J. Theor. Comput.Chem. 2005, 4, 127
18. Nakamura, H. Adv. Chem. Phys. 2008, 138, 95
19. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053
20. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259
21. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; 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.; Laham, 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 D.01; Gaussian, Inc.: Wallingford, CT, 2004.
23. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154
24. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523
25. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637
26. Sekharan, S.; Sugihara, M.; Weingart, O.; Okada, T.; Buss, V. J. Am. Chem. Soc. 2007, 129, 1052
27. Birge, R. R.; Einterz, C. M.; Knapp, H. M.; Murray, L. P. Biophys. J. 1988, 53, 367
28. Santoro, F.; Lami, A.; Olivucci, M. Theor. Chim. Acta 2007, 117, 1061
29. Olivucci, M.; Lami, A.; Santoro, F. Angew. Chem., Int. Ed. 2005, 44, 5118
30. Froese, R. D. J.; Komaromi, I.; Byun, K. S.; Morokuma, K. Chem. Phys. Lett. 1997, 272, 335
31. Solomons, T. W. G. Organic Chemistry; Wiley: New York, 1988.
32. Send, R.; Sundholm, D. J. Phys. Chem. A 2007, 111, 27
33. Frutos, L. M.; Andruniów, T.; Santoro, F.; Ferré, N.; Olivucci, M. Proc. Natl. Acad. Sci. 2007, 104, 7764
34. Weingart, O. J. Am. Chem. Soc. 2007, 129, 10618