메뉴 건너뛰기




Volumn 10, Issue 14, 2004, Pages 3404-3410

Mechanism of the hydrogen transfer from the OH group to oxygen-centered radicals: Proton-coupled electron-transfer versus radical hydrogen abstraction

Author keywords

Ab initio calculations; Atmospheric chemistry; Hydrogen transfer; Radical reactions; Reaction mechanisms

Indexed keywords

COUPLED CIRCUITS; ENERGY TRANSFER; HYDROGEN; PROTONS; TOPOLOGY;

EID: 3242876557     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200305714     Document Type: Article
Times cited : (72)

References (49)
  • 2
    • 0004168476 scopus 로고
    • (Ed.: W. C. Gardiner, Jr), Springer, New York
    • J. Wamatz, In Combustion Chemistry (Ed.: W. C. Gardiner, Jr), Springer, New York, 1984.
    • (1984) Combustion Chemistry
    • Wamatz, J.1
  • 13
  • 16
    • 3242875770 scopus 로고    scopus 로고
    • note
    • The Cartesian coordinates of all structures reported in this paper are available in the Supporting Information.
  • 34
    • 3242892299 scopus 로고    scopus 로고
    • H.-J. Wemer, P. J. Knowles, J. Almlöf, R. D. Amos, A. Beming, D. L. Cooper, D. M. J. O. Deegan, A. J. Dobbyn. S. T. Eckert, C. Hampel, C. Leininger, R. Lindh, A. M. Lloyd, W. Meyer, M. E. Mura, A. Nicklass, P. Palmeiri, K. A. Peterson, R. Pitzer, P. Pulay, G. Rauhaut, M. Schütz, H. Stoll, A. J. Stone, T. Thorsteinsson, University of Stuttgart (Germany), 1998
    • H.-J. Wemer, P. J. Knowles, J. Almlöf, R. D. Amos, A. Beming, D. L. Cooper, D. M. J. O. Deegan, A. J. Dobbyn. S. T. Eckert, C. Hampel, C. Leininger, R. Lindh, A. M. Lloyd, W. Meyer, M. E. Mura, A. Nicklass, P. Palmeiri, K. A. Peterson, R. Pitzer, P. Pulay, G. Rauhaut, M. Schütz, H. Stoll, A. J. Stone, T. Thorsteinsson, University of Stuttgart (Germany), 1998.
  • 36
    • 3242882427 scopus 로고    scopus 로고
    • Universitat de Barcelona, unpublished work
    • F. Mota, Universitat de Barcelona, unpublished work.
    • Mota, F.1
  • 46
    • 3242888928 scopus 로고    scopus 로고
    • note
    • The total energies and ZPVEs are collected in Table S1 (Supporting Information). Calculated topological properties of the bond critical points for the transition structure are given in Table S2 (Supporting Information). As expected, the geometrical parameters calculated for the transition structure of Equation (5) (Figure 1) are comparable to the values reported in the previous theoretical investigations. In particular, bond lengths, bond angles, and dihedral angles differ by less than 0.002 Å, 1.4̊, and 0.7̊, respectively, from the values reported by Uchimaru et al.,1291 calculated at the UQCISD theory level with the 6-3111++G(3d,2p) basis set.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.