Theoretical study of the deprotonation of nitriles, RCH2CN: Ab initio and PM3 calculations of intermediate aggregates and transition states

Journal of Organic Chemistry

Volumn 61, Issue 7, 1996, Pages 2523-2529

  Koch, Rainer ^a   Wiedel, Bernd ^a   Anders, Ernst ^a  

^a FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001018933     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo9519470     Document Type: Article

References (53)

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44. x; values in brackets: PM3 results). Bond length (Å): C-C, 1.421 (1.404); C- -H, 1.328 (1.382); N(3)- -H, 1.425 (1.405); C-N(1), 1.190 (1.182); Li(1)-N(1), 1.948 (1.959); Li(1)-N(2), 1.912 (1.943); Li(2)-N(2), 1.968 (1.976). Deviations between HF/6-31-G* and MP2(full)/6-31+G* are found for the N(3)- -H(HF: 1.385, MP2: 1.425 Å) and the C- -H bond (HF: 1.359. MP2: 1.382Å).
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