메뉴 건너뛰기




Volumn , Issue 27, 2008, Pages 3148-3150

Concerted attack of frustrated Lewis acid-base pairs on olefinic double bonds: A theoretical study

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE; AMPHOLYTE; CARBON; HYDROGEN; LEWIS ACID;

EID: 46249105195     PISSN: 13597345     EISSN: None     Source Type: Journal    
DOI: 10.1039/b804662j     Document Type: Article
Times cited : (103)

References (15)
  • 10
    • 34447345148 scopus 로고    scopus 로고
    • A combination of DFT and ab initio methods were used to characterize the structure and relative stability of species relevant to the title reaction. Details are provided in the ESI. Briefly, the geometry optimizations were carried out at the B3LYP/6-31G(d) level, which were followed by single-point SCS-MP2/cc-pVTZ calculations for all located stationary points. Solvent effects have been assessed by employing the PCM model with chlorobenzene as the solvent. All energy values reported in this paper refer to solvent-corrected SCS-MP2/cc-pVTZ electronic energies. We note that omitting the solvent effects would not alter our conclusions. Great care was exercised in analyzing the B3LYP geometries and drawing conclusions from them, as in general B3LYP performs poorly for dispersion interactions. Nevertheless, for this small basis, partial error compensation can be expected due to the basis set superposition error See e.g.
    • J. S. J. McCahill G. C. Welch D. W. Stephan Angew. Chem., Int. Ed. 2007 46 4968
    • (2007) Angew. Chem., Int. Ed. , vol.46 , pp. 4968
    • McCahill, J.S.J.1    Welch, G.C.2    Stephan, D.W.3
  • 14
    • 0033547481 scopus 로고    scopus 로고
    • 4 interactions, see the ESI The early nature of the located TS allows us to associate the reaction rate and regiochemistry with the electron distribution of the reactants. For a discussion of the polar nature of propylene and its relevance to regioselectivity, see:
    • P. Tarakeshwar K. S. Kim J. Phys. Chem. A 1999 103 9116
    • (1999) J. Phys. Chem. a , vol.103 , pp. 9116
    • Tarakeshwar, P.1    Kim, K.S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.