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Volumn 62, Issue 23, 1997, Pages 7942-7948

Computational Comparison of SN2 Substitution Reactions of CHX.- and CH2X- with CH3X (X = Cl, Br). Do Open-Shell and Closed-Shell Anions React Differently?

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EID: 0006480749     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo970163e     Document Type: Article
Times cited : (14)

References (50)
  • 1
    • 0003845262 scopus 로고
    • Advances in Chemistry Series 215; American Chemical Society: Washington DC
    • Harris, J. M.; McManus, S. P., Eds.; Nucleophilicity; Advances in Chemistry Series 215; American Chemical Society: Washington DC, 1987.
    • (1987) Nucleophilicity
    • Harris, J.M.1    McManus, S.P.2
  • 18
    • 85050534684 scopus 로고    scopus 로고
    • An Introduction to Density Functional Theory
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York
    • (a) Bartolotti, L. J.; Flurchick, K. An Introduction to Density Functional Theory. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1996; Vol 7.
    • (1996) Reviews in Computational Chemistry , vol.7
    • Bartolotti, L.J.1    Flurchick, K.2
  • 29
    • 1542394133 scopus 로고    scopus 로고
    • note
    • Additivity approximation: ΔE[QCISD(T)/6-311+G(2d,p)] = ΔE- (QCISD(T)/6-31+G(d)) + ΔE(MP2/6-311+G(2d,p)) - ΔE(MP2/6-31+G- (d)).
  • 30
    • 0000106622 scopus 로고    scopus 로고
    • ASC Symposium Series 629; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC
    • (a) Lim, M. H.; Worthington, S. E.; Dulles, F. J.; Cramer, C. J. In Density Functional Methods in Chemistry; ASC Symposium Series 629; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, p 402.
    • Density Functional Methods in Chemistry , pp. 402
    • Lim, M.H.1    Worthington, S.E.2    Dulles, F.J.3    Cramer, C.J.4
  • 50
    • 85086527740 scopus 로고    scopus 로고
    • note
    • .+ at the UMP2/6-31G* level is 1.921 Å. See ref 29.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.