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Volumn 15, Issue 34, 2009, Pages 8414-8423

Trisilyl-substituted vinyl cations

Author keywords

Ab initio calculations; Carbocations; Density functional calculations; Group 14 elements; NMR spectroscopy

Indexed keywords

AB INITIO CALCULATIONS; CARBOCATIONS; DENSITY FUNCTIONAL CALCULATIONS; GROUP 14 ELEMENTS; NMR SPECTROSCOPY;

EID: 69249127109     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200900795     Document Type: Article
Times cited : (16)

References (64)
  • 1
    • 0004210270 scopus 로고    scopus 로고
    • For a monograph on vinyl cations (Eds.: Z. Rappoport, P. J. Stang), Wiley, New York
    • For a monograph on vinyl cations: Dicoordinated Carbocations (Eds.: Z. Rappoport, P. J. Stang), Wiley, New York, 1997.
    • (1997) Dicoordinated Carbocations
  • 3
    • 0003086331 scopus 로고    scopus 로고
    • (Eds.: Z. Rappoport, P. J. Stang), Wiley, New York, Chapter 2
    • b) for a review: Y. Apeloig, T. Müller in Dicoordinated Carbocations (Eds.: Z. Rappoport, P. J. Stang), Wiley, New York, 1997, Chapter 2, p. 9.
    • (1997) Dicoordinated Carbocations , pp. 9
    • Apeloig, Y.1    Müller, T.2
  • 20
    • 0001156961 scopus 로고
    • for a previous CarrParinello study based on a exclusive classical treatment of the nuclei, see
    • for a previous CarrParinello study based on a exclusive classical treatment of the nuclei, see: J. S. Tse, D. D. Klug, K. Laasonen, Phys. Rev. Lett. 1995, 74, 876.
    • (1995) Phys. Rev. Lett. , vol.74 , pp. 876
    • Tse, J.S.1    Klug, D.D.2    Laasonen, K.3
  • 39
    • 69249107349 scopus 로고    scopus 로고
    • The data for cation le are due to the different sustitution pattern not applicable.
    • The data for cation le are due to the different sustitution pattern not applicable.
  • 40
    • 69249119884 scopus 로고    scopus 로고
    • 29Si(5).
    • 29Si(5).
  • 42
    • 69249159915 scopus 로고    scopus 로고
    • note
    • To calculate the exchange rate for 1h the frequency difference Av between Cα and Cβ obtained for 1b was used, and for 1i the frequency difference measured for Id was used. The errors given in Table 2 are calculated from the deviation of the best-line fit and account not for systematic errors, see the Supporting Information for further details.
  • 59
    • 69249159116 scopus 로고    scopus 로고
    • Calculated from single point calculations at the B3LYP/6-311G(2d,p) or MP2/6-311G(2d,p) level using the two optimized structures obtained at with the different methods.
    • Calculated from single point calculations at the B3LYP/6-311G(2d,p) or MP2/6-311G(2d,p) level using the two optimized structures obtained at with the different methods.
  • 60
    • 69249100933 scopus 로고    scopus 로고
    • A summary of the results of computations using several correlation methods and density functionals along with different basis sets for a model cation is given in the Supporting Information.
    • A summary of the results of computations using several correlation methods and density functionals along with different basis sets for a model cation is given in the Supporting Information.
  • 64
    • 69249127500 scopus 로고    scopus 로고
    • note
    • The dynamic in protonated acetylene 3 is usually described as a degenerate rotation of the protons around the dicarbyne unit. The opposite point of view, to characterize the fluxional behavior as the rotational motion of the dicarbyne within the triangle of the fixed protons, is, however, valid as well.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.