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Volumn 115, Issue 18, 2011, Pages 9193-9203

Interplay between electronic and steric effects in multiphotochromic diarylethenes

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES; PHOTOCHROMISM; QUANTUM THEORY; STRUCTURE (COMPOSITION);

EID: 79955904248     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp201229q     Document Type: Article
Times cited : (49)

References (54)
  • 6
    • 0348080703 scopus 로고    scopus 로고
    • Irie, M. Chem. Rev. 2000, 100, 1685-1716
    • (2000) Chem. Rev. , vol.100 , pp. 1685-1716
    • Irie, M.1
  • 41
    • 70450206724 scopus 로고    scopus 로고
    • revision A.02, Gaussian Inc.: Wallingford CT
    • Frisch, M. J. Gaussian 09, revision A.02, Gaussian Inc.: Wallingford CT, 2009.
    • (2009) Gaussian 09
    • Frisch, M.J.1
  • 43
    • 85083140412 scopus 로고    scopus 로고
    • Of course, with this aprotic/apolar solvent, the environmental effects are rather limited. Gas-phase test calculations have been peformed for II (oo) and II (cc). For the former, the CC distances in the gas phase are 3.725 Å instead of 3.731 Å in n -hexane. For the TD spectra of II (oo), the two first important vertical transitions are 347 nm (f = 0.08) and 302 nm (f = 0.36) in the gas phase but 346 nm (f = 0.12) and 305 nm (f = 0.54) in n -hexane. For the doubly closed structure, gas-phase simulations yield 444 nm (f = 0.26) and 360 nm (f = 0.94), whereas PCM provides 449 nm (f = 0.33) and 362 nm (f = 1.23). In short, bulk solvent effects seem to principally impact the oscillator strengths in the present case
    • Of course, with this aprotic/apolar solvent, the environmental effects are rather limited. Gas-phase test calculations have been peformed for II (oo) and II (cc). For the former, the CC distances in the gas phase are 3.725 Å instead of 3.731 Å in n -hexane. For the TD spectra of II (oo), the two first important vertical transitions are 347 nm (f = 0.08) and 302 nm (f = 0.36) in the gas phase but 346 nm (f = 0.12) and 305 nm (f = 0.54) in n -hexane. For the doubly closed structure, gas-phase simulations yield 444 nm (f = 0.26) and 360 nm (f = 0.94), whereas PCM provides 449 nm (f = 0.33) and 362 nm (f = 1.23). In short, bulk solvent effects seem to principally impact the oscillator strengths in the present case.
  • 49
    • 85083121468 scopus 로고    scopus 로고
    • Note that, for the fully open form, two polymorphs have been identified by XRD (α and ? in ref 15), but the same molecular minima is reached after the PCM-PBE0 force minimization process
    • Note that, for the fully open form, two polymorphs have been identified by XRD (α and ? in ref 15), but the same molecular minima is reached after the PCM-PBE0 force minimization process.
  • 50
    • 85083137049 scopus 로고    scopus 로고
    • The distance ranges in Table 1 are due to the presence of several molecules of slightly different geometries and/or to thermal effects that do not allow one to define only one bond length
    • The distance ranges in Table 1 are due to the presence of several molecules of slightly different geometries and/or to thermal effects that do not allow one to define only one bond length.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.