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Volumn 114, Issue 15, 2010, Pages 5058-5067

Understanding the dynamics behind the photoisomerization of a light-driven fluorene molecular rotary motor

Author keywords

[No Author keywords available]

Indexed keywords

AVERAGE LIFETIME; CONICAL INTERSECTION; DOUBLE BONDS; EXCITED SINGLET STATE; FLUORENES; LARGE SCALE MOTION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MOTORS; MOLECULAR SHAPES; PHOTOCHEMICAL REARRANGEMENT; PHOTOSTATIONARY STATE; PYRAMIDALIZATION; QUANTUM CHEMICAL; ROTARY MOTOR; STABLE CONFORMERS; TRIMETHYL;

EID: 77951141234     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp100609m     Document Type: Article
Times cited : (101)

References (93)
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    • (2001) Molecular Switches
  • 26
    • 0033723528 scopus 로고    scopus 로고
    • references cited therein
    • Zewail, A. H. J. Phys. Chem. A 2000, 104, 5660-5694 and references cited therein
    • (2000) J. Phys. Chem. A , vol.104 , pp. 5660-5694
    • Zewail, A.H.1
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    • 84988073214 scopus 로고
    • ibid., 1989, 10, 221 - 264.
    • (1989) J. Comput. Chem. , vol.10 , pp. 221-264
  • 54
    • 77951134835 scopus 로고    scopus 로고
    • Note
    • Note that the SA-REKS method is a first principles computational scheme that does not include any empirical parameters. In our previous works, the method was tested against the experimental excitation energies and the results of high level ab initio calculations.
  • 56
    • 77951108250 scopus 로고    scopus 로고
    • Note
    • 1 state with respect to the covalent doubly excited state in the avoided crossing region.
  • 58
    • 77951117035 scopus 로고    scopus 로고
    • Note
    • Although the analytic energy gradients for the excited state are not yet available in the SA-REKS implementation, this does not affect the results of the molecular dynamics simulations carried out in this work with the use of the OPLS molecular force field for which the analytic energy gradients are easily available.
  • 90
    • 0035841952 scopus 로고    scopus 로고
    • Cremer, D. Mol. Phys. 2001, 99, 1899-1940
    • (2001) Mol. Phys. , vol.99 , pp. 1899-1940
    • Cremer, D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.