β-Cyanoethyl anion: Lusus naturae

Journal of the American Chemical Society

Volumn 118, Issue 18, 1996, Pages 4462-4468

  Merrill, Grant N ^a   Dahlke, Gregg D ^a   Kass, Steven R ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACRYLONITRILE;

ANION TRANSPORT; ARTICLE; BINDING AFFINITY; DRUG ELIMINATION; DRUG SYNTHESIS; ELECTRON RADIATION; NONHUMAN; THERMODYNAMICS;

EID: 17544380643     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja953796o     Document Type: Article

References (44)

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33. The B-LYP and Becke3-LYP results are less sensitive to this problem. For example. HA(α or β) increases by 0.6 (B-LYP) and 5.0 (Becke3-LYP) kcal/mol when the exact energy for hydride is used.
34. If one uses the calculaied β-acidity of ethyl cyanide and experimental heats of formation for all of the other quantities, then the following results (in kcal/mol) for HA(β) are obtained: 34.7 (G2+), 35.8 (G2+(MP2)), 36.5 (MP2/aug-cc-pVTZ), 34.0 (MP2/6-31+G(d)), 34.2 (MP2/6-31 +G(d)//HF/ 6-31+G(d)), 36.8 (Becke3-LYP), 41.0 (B-LYP), and 34.2 (B-VWN5).
35. 2=CHCN).
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38. The further developed transition structures are also closer to planarity (i.e., they are flatter).
39. clim(1β) (eq 14a and the values not in parentheses in Table 4) was also used in this comparison. In any case, it is clear that the agreement between B3-LYP, G2+, and the experimental data is good.
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