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|Type:||Artigo de periódico|
|Title:||Substituent-induced Chemical Shifts (scs) Of 1,4-disubstituted Benzenes: Correlation Analysis|
|Author:||Do Canto E.L.|
|Abstract:||The 13C NMR Substituent-induced Chemical Shifts (SCS) of aromatic carbons in 1,4-disubstituted benzenes were correlated with inductive and mesomeric effects, expressed in σI and σR (NMR) scales, and with charge alterations (Δ) provoked by introducing a new substituent (X) at position C-1. 105 different compounds with groups attached to C-1 (X) and C-4 (Y) in a sequence: NMe2, NH2, OMe, F, Cl, Br, Me, H, CF3, CN, C(O)OEt, C(O)Me, NO2 and CHO were studied. Correlations of σI and σR with SCS and with Δq, and of SCS with Δq, showed statistical relevance just for C-4. SCS and Δq were correlated only with σR for C-2. No correlation was found for C-1 (ipso-carbon), except between Δq and σR, while for C-3 the occurrence or not of any correlation was strongly dependent on the classes of compounds, fixed by the substituent at C-4 (Y).|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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