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Volumn 106, Issue 44, 2002, Pages 10681-10690

Delocalization does not always stabilize: A quantum chemical analysis of α-substituent effects on 54 alkyl and vinyl cations

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM CHEMICAL ANALYSIS;

EID: 0037038637     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021766j     Document Type: Article
Times cited : (39)

References (112)
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    • and references in these papers
    • (b) Schepp, N.P.; Wirz, J. J. Am. Chem. Soc. 1994, 116, 11749-11753 and references in these papers.
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    • Rappoport, Z., Stang, P.J., Eds.; Wiley: West Sussex, U.K.; Chapter 8
    • (c) Lodder, G. In Dicoordinated Carbocations; Rappoport, Z., Stang, P.J., Eds.; Wiley: West Sussex, U.K., 1997; Chapter 8.
    • (1997) Dicoordinated Carbocations
    • Lodder, G.1
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    • Supplement D2; Patai, S., Rappoport, Z., Eds.; Wiley: Chichester, U.K.; Chapter 16
    • (f) Lodder, G.; Cornelisse, J. In The Chemistry of Functional Groups, Supplement D2; Patai, S., Rappoport, Z., Eds.; Wiley: Chichester, U.K., 1995; Chapter 16.
    • (1995) The Chemistry of Functional Groups
    • Lodder, G.1    Cornelisse, J.2
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    • Scaled by a factor 0.9401 according to ref 17b
    • (a) Scaled by a factor 0.9401 according to ref 17b.
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    • note
    • Geometry optimizations and vibrational analysis were performed using the 6-311G(d,p) basis set with either one of the methods followed by single-point computations using the 6-311+G(d,p) basis set to obtain the total energies according to refs 8 and 9.
  • 90
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    • 20b
    • 20b.
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    • Lipkowitz, K.B., Boyd, D.B., Eds.; VCH: New York, Chapter 5
    • (b) St-Amant, A. In Reviews in Computational Chemistry; Lipkowitz, K.B., Boyd, D.B., Eds.; VCH: New York, 1996; Vol 7, Chapter 5.
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    • 0011641027 scopus 로고    scopus 로고
    • note
    • The CBS-Q method is a composite method in which the total energy is derived via a number of steps, one of which is inclusion of a zero-point energy (ZPE) correction, For structures that are not minima on the potential energy surface, no meaningful ZPE correction is obtained, which leads to meaningless total energies.
  • 95
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    • note
    • 2Y substituents. These variations, however, are small (0.01 Å for the alkyl and 0.005 Å for the vinyl systems for either B3LYP or MP2) and do not show any correlation with the reaction enthalpies.
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    • note
    • 9.
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    • note
    • CBS-Q computations are not performed because inclusion of an extra C1 atom will increase the computational costs drastically. Therefore, we chose to study these leaving-group effects using only the B3LYP and MP2 methods.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.