메뉴 건너뛰기




Volumn 108, Issue 15, 2004, Pages 2972-2981

The Cyclopropylmethyl-3-Butenyl Rearrangement on Mo(110): A Radical Clock on a Surface?

Author keywords

[No Author keywords available]

Indexed keywords

BOND CLEAVAGE; MOLECULAR MODELS; RADICAL CLOCKS; REACTION PRODUCTS;

EID: 2342618964     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0369701     Document Type: Article
Times cited : (14)

References (58)
  • 16
    • 4243553426 scopus 로고
    • (a) Becke, A. D. Phys. Rev. 1988, A 38, 3098-3100.
    • (1988) Phys. Rev. , vol.38 A , pp. 3098-3100
    • Becke, A.D.1
  • 17
    • 5944261746 scopus 로고
    • (b) Perdew, J. P. Phys. Rev. 1986, B33, 8822-8824.
    • (1986) Phys. Rev. , vol.B33 , pp. 8822-8824
    • Perdew, J.P.1
  • 29
    • 84862346364 scopus 로고    scopus 로고
    • Flemmig, B.; Hoffmann, R. Unpublished results: calculations of the oxygen overlayer on Mo (110) with θ = 1/2 in different variations and θ = 2/3
    • Flemmig, B.; Hoffmann, R. Unpublished results: calculations of the oxygen overlayer on Mo (110) with θ = 1/2 in different variations and θ = 2/3.
  • 32
    • 2342531116 scopus 로고    scopus 로고
    • note
    • Calculations with HOMO-LUMO mixing in the initial guess did lead to an open-shell singlet wave function (α and β spin electron in different orbitals) if an appropriate ring-opened start geometry was used.
  • 43
    • 0006141301 scopus 로고
    • Diradicals
    • Kochi, J. K., Ed.; Wiley; New York
    • Bergman, R. G. Diradicals. In Free Radicals; Kochi, J. K., Ed.; Wiley; New York, 1973; pp 191-237.
    • (1973) Free Radicals , pp. 191-237
    • Bergman, R.G.1
  • 57
    • 2342473933 scopus 로고    scopus 로고
    • note
    • Preliminary results that were obtained during the revision of this paper indicate that the infrared spectrum for 2-butenol on the surface is not the same as for the product of the hydroxymethylcyclopropane.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.