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Volumn 9, Issue 9, 2011, Pages 3158-3164

Ring-opening radical clock reactions: Many density functionals have difficulty keeping time

Author keywords

[No Author keywords available]

Indexed keywords

CYCLOPROPYL; DENSITY FUNCTIONALS; FUNCTIONALS; RADICAL CLOCKS; RING OPENING; RING OPENING REACTION;

EID: 79954432725     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/c0ob01246g     Document Type: Article
Times cited : (5)

References (45)
  • 6
    • 2342618964 scopus 로고    scopus 로고
    • The geometry associated with the ring-closed, CBMK-derived radical limits the possible H-abstraction sites to that which leads to line growth
    • B. Fleming I. Kretzschmar C. M. Friend R. Hoffmann J. Phys. Chem. A 2004 108 2972
    • (2004) J. Phys. Chem. A , vol.108 , pp. 2972
    • Fleming, B.1    Kretzschmar, I.2    Friend, C.M.3    Hoffmann, R.4
  • 26
    • 77955929456 scopus 로고    scopus 로고
    • A two-point extrapolation27 was employed to determine the CCSD(T)/CBS energies. The procedure involves correcting the CCSD(T)/aug-cc-pVTZ energies by the energy difference between extrapolated MP2/aug-cc-pV(QZ-TZ) and MP2/aug-cc-pVTZenergies, obtained at the CCSD/6-311+G(d,p) geometry. Frequency corrections were also obtained using CCSD/6-311+G(d,p)
    • I. D. Mackie G. A. DiLabio Phys. Chem. Chem. Phys. 2010 12 6092
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 6092
    • MacKie, I.D.1    Dilabio, G.A.2
  • 30
    • 24644457467 scopus 로고    scopus 로고
    • Our gas-phase calculations take no account of solvent, but others have shown there to be little effect on reaction rates using polarisable continuum approaches
    • A. D. Boese W. Klopper J. M. L. Martin Mol. Phys. 2005 103 863
    • (2005) Mol. Phys. , vol.103 , pp. 863
    • Boese, A.D.1    Klopper, W.2    Martin, J.M.L.3
  • 31
    • 2942625771 scopus 로고    scopus 로고
    • The authors of reference 6 recommend an Arrhenius function of log(k) = 13.15-7.05/ based on their work and from previous findings of others.33
    • Y. Fu R.-Q. Li L. Liu Q.-X. Guo Res. Chem. Intermed. 2004 30 279
    • (2004) Res. Chem. Intermed. , vol.30 , pp. 279
    • Fu, Y.1    Li, R.-Q.2    Liu, L.3    Guo, Q.-X.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.