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Volumn 68, Issue 18, 2003, Pages 6870-6879

Proton transfers from carbon acids activated by π-acceptors. Changes in intrinsic barriers and transition state imbalances induced by a cyano group. An ab initio study

Author keywords

[No Author keywords available]

Indexed keywords

PROTON TRANSFER BARRIERS;

EID: 0042839573     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo030117g     Document Type: Article
Times cited : (10)

References (51)
  • 23
    • 0041651389 scopus 로고    scopus 로고
    • note
    • 2CN with amines.20
  • 37
    • 0041651384 scopus 로고    scopus 로고
    • note
    • The representation of the anion as having the entire negative on the Y group and of the transition as having the negative charge exclusively localized on the methylene group is an exaggeration.
  • 40
    • 0041651385 scopus 로고    scopus 로고
    • note
    • ≠ implies a barrier reducing effect.
  • 42
    • 0041651386 scopus 로고    scopus 로고
    • note
    • See paragraph concerning Supporting Information at the end of this paper.
  • 44
    • 0043154252 scopus 로고    scopus 로고
    • note
    • These numbers as well as the ones discussed below refer to MP2 calculations. The B3LYP results are quite similar.
  • 46
    • 0043154251 scopus 로고    scopus 로고
    • note
    • Multiparameter fits were prepared by using the "solver" tool in Microsoft Excel. A linear least-squares fit was performed by varying each of the ρ values.
  • 47
    • 0041651383 scopus 로고    scopus 로고
    • For a derivation of eq 9 see ref 22a
    • For a derivation of eq 9 see ref 22a.
  • 48
    • 0042152276 scopus 로고    scopus 로고
    • note
    • In previous papers22c,d,e we have also reported barriers calculated to include BSSE counterpoise corrections.34 In all cases we noted that these corrections were relatively small, showed very little dependence on the Y group, and hence did not affect any of the conclusions. In view of these observations and due to the controversy as to whether at the MP2 level the counterpoise method may lead to an overcorrection,35 we have not included such corrections in the present study.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.