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Volumn 20, Issue 26, 2001, Pages 5675-5681

Theoretical studies on solvent and substituent effects of cuprate conjugate addition

Author keywords

[No Author keywords available]

Indexed keywords

ACROLEIN; CHEMICAL SHIFT; CUPRATE CONJUGATE ADDITION; CYCLOHEXENONE; LITHIUM ATOMS; SOLVENT EFFECTS; SUBSTITUENT EFFECTS;

EID: 0035945441     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0105270     Document Type: Article
Times cited : (37)

References (46)
  • 24
    • 0011500733 scopus 로고    scopus 로고
    • preceding manuscript
    • See the previous article for the evaluation of computational methods: Yamanaka, M.; Inagaki, A.; Nakamura, E. preceding manuscript.
    • Yamanaka, M.1    Inagaki, A.2    Nakamura, E.3
  • 32
    • 0011512664 scopus 로고    scopus 로고
    • note
    • Because of computational limitations we could not examine the effect of bulk solvent on solvated models (SCRF calculation). We found, however, for nonsolvated models that the polarity has an effect of less than a few kcal/mol.
  • 34
    • 0011515122 scopus 로고    scopus 로고
    • note
    • The endo series of isomeric transition states stands at the slightly higher energy level than the exo series at the B3LYP/321AS level.
  • 35
    • 0011512665 scopus 로고    scopus 로고
    • note
    • 6 atom was used as an internal standard, assuming that its isotopic composition is not subject to KIE.
  • 36
    • 0011518069 scopus 로고    scopus 로고
    • note
    • The calculations of C KIEs for the exo and endo series of TS-IVa and TS-Vd are based on the exo series of the Cu(III) complex, which must be in mobile equilibrium with the endo series.
  • 37
    • 0011515123 scopus 로고    scopus 로고
    • note
    • C, which mainly determines the KIEs, is larger than other vibration modes, as shown in Bigeleisen - Mayer's equation.
  • 45
    • 0011418119 scopus 로고    scopus 로고
    • note
    • 13C NMR chemical shift.
  • 46
    • 0011502936 scopus 로고    scopus 로고
    • 3D structures and coordinates are available at: http://www.chem.s.u-tokyo.ac.jp/~common/Theo/Solv/title.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.