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Stereoelectronic effect computational modeling

The diastereoselectivity of protonation of enolate anions has been studied by H/D exchange.156 /i-Substituted ethyl butanoates were chosen as substrates, with conditions that rigorously excluded ion-pairing and aggregation effects. Stereoelectronic effects were found typically to produce higher stereoselection than purely steric effects, hi the specific case of H/D exchange in 3-ethoxybutanoate in ethanol-4 protonation of the enolate of 3-fluorobutanoate was chosen as a computational model.157 Similar... [Pg.26]

The ab initio computation of nuclear hyperhne tensors of small free-radical systems has a long history [43, 47, 68-83]. Our group recently validated a general computational approach rooted in DFT to the analysis of spin-probing and spinlabeling experiments by providing accurate description of thermodynamic and spectroscopic properties of several aliphatic nitroxides as proxy 1 and tempo [56]. The performances of the model for a typical problem were tuned not only by the choice of the right density functional and basis set but also by a proper account of stereoelectronic, vibrational, and environmental effects [56]. [Pg.230]


See other pages where Stereoelectronic effect computational modeling is mentioned: [Pg.2]    [Pg.246]    [Pg.342]    [Pg.85]    [Pg.326]    [Pg.389]    [Pg.22]    [Pg.137]    [Pg.35]    [Pg.213]    [Pg.61]    [Pg.129]    [Pg.69]   
See also in sourсe #XX -- [ Pg.1010 , Pg.1011 ]




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