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Volumn 125, Issue 41, 2003, Pages 12509-12519

Excited-state singlet manifold and oscillatory features of a nonatetraeniminium retinal chromophore model

Author keywords

[No Author keywords available]

Indexed keywords

INFRARED SPECTROSCOPY; ISOMERIZATION; OSCILLATIONS; PERTURBATION TECHNIQUES;

EID: 0142095000     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja030215j     Document Type: Article
Times cited : (39)

References (59)
  • 9
    • 0026651047 scopus 로고
    • 1 NMR NOE experiments (see Albeck, A.; Livnah, N.; Gottlieb, H.; Sheves, M. J. Am. Chem. Soc. 1992, 114, 2400) and recent computational investigations (see Rajamani, R. ; Gao, J. J. Comput. Chem. 2001, 23, 96). The same situation also appears in the crystallographic structure of Rh for its PSB11 chromophore (see Teller, D. C.; Okada, T.; Behnke, C. A.; Palczewski, K.; Stenkamp, R. E. Biochemistry 2001, 40, 7761-7772). This prevents efficient conjugation of the β-ionone double bond with the rest of the conjugated chain, making 1 a realistic model for retinal PSBs, at least under isolated conditions.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 2400
    • Albeck, A.1    Livnah, N.2    Gottlieb, H.3    Sheves, M.4
  • 10
    • 0037079577 scopus 로고    scopus 로고
    • 1 NMR NOE experiments (see Albeck, A.; Livnah, N.; Gottlieb, H.; Sheves, M. J. Am. Chem. Soc. 1992, 114, 2400) and recent computational investigations (see Rajamani, R. ; Gao, J. J. Comput. Chem. 2001, 23, 96). The same situation also appears in the crystallographic structure of Rh for its PSB11 chromophore (see Teller, D. C.; Okada, T.; Behnke, C. A.; Palczewski, K.; Stenkamp, R. E. Biochemistry 2001, 40, 7761-7772). This prevents efficient conjugation of the β-ionone double bond with the rest of the conjugated chain, making 1 a realistic model for retinal PSBs, at least under isolated conditions.
    • (2001) J. Comput. Chem. , vol.23 , pp. 96
    • Rajamani, R.1    Gao, J.2
  • 11
    • 0035800032 scopus 로고    scopus 로고
    • 1 NMR NOE experiments (see Albeck, A.; Livnah, N.; Gottlieb, H.; Sheves, M. J. Am. Chem. Soc. 1992, 114, 2400) and recent computational investigations (see Rajamani, R. ; Gao, J. J. Comput. Chem. 2001, 23, 96). The same situation also appears in the crystallographic structure of Rh for its PSB11 chromophore (see Teller, D. C.; Okada, T.; Behnke, C. A.; Palczewski, K.; Stenkamp, R. E. Biochemistry 2001, 40, 7761-7772). This prevents efficient conjugation of the β-ionone double bond with the rest of the conjugated chain, making 1 a realistic model for retinal PSBs, at least under isolated conditions.
    • (2001) Biochemistry , vol.40 , pp. 7761-7772
    • Teller, D.C.1    Okada, T.2    Behnke, C.A.3    Palczewski, K.4    Stenkamp, R.E.5
  • 19
    • 0024081391 scopus 로고
    • For a survey of the photochemistry and photophysics of model retinal chromophores in solution see: Becker, R. S. Photochem. Photobiol. 1988, 48, 369.
    • (1988) Photochem. Photobiol. , vol.48 , pp. 369
    • Becker, R.S.1
  • 26
    • 0001149659 scopus 로고    scopus 로고
    • Haran, G.; Morlino, E. A.; Matthes, J.; Callender, R. H.; Hochstrasser, R. M. J. Phys. Chem. A 1999, 103, 2202. Sl→Sn. transition dipoles have been recorded for Rh. Their direction is a function of the geometry of the chromophore in space. While in Rh the chromophore is highly twisted, chromophore model 1 used in our computations is planar. This may affect quantitatively the value of the computed transition dipole directions, making comparison with the observed values not strictly correct. Still, we believe that the behavior and progress of transition dipole directions along the path is qualitatively reproduced, allowing a qualitative comparison with experiments.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 2202
    • Haran, G.1    Morlino, E.A.2    Matthes, J.3    Callender, R.H.4    Hochstrasser, R.M.5
  • 32
    • 0142031775 scopus 로고    scopus 로고
    • Personal communication
    • Zinth, W. Personal communication.
    • Zinth, W.1
  • 34
    • 0142031772 scopus 로고    scopus 로고
    • note
    • 10 Moreover, in ref 5 we showed that Mulliken and NBO charges give the same results.
  • 36
    • 0142095381 scopus 로고    scopus 로고
    • note
    • fi is the CASPT2 excitation energy (in au).
  • 39
    • 0142031774 scopus 로고    scopus 로고
    • note
    • 4 states); see Tables 2 and 3.
  • 40
    • 0142063713 scopus 로고    scopus 로고
    • note
    • 1 energy plateau of Figure 1 (centered on SP). Population of more twisted configurations along the plateau would increase (decrease) the wavelength of the fluorescent (absorption) maxima. Thus, the predicted fluorescence value under isolated conditions is 623 nm for a 18° twisted structure, and ∼830 nm after scaling by the observed opsin shift in bR (112 nm = 570 nm - 458 nm).
  • 41
    • 0142031773 scopus 로고    scopus 로고
    • note
    • 14,15 for the production of the fluorescent state in bR may be overestimated.
  • 46
    • 0142063711 scopus 로고    scopus 로고
    • note
    • 2 conical intersection by the standard algorithm has not been successful, due to wave function convergence problems in that PES region; therefore, the conical intersection we found is not the lowest energy one.
  • 58
    • 0142095380 scopus 로고    scopus 로고
    • note
    • The reported CASSCF frequency values are unscaled.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.