Listar por tema "Solvent effects"
Mostrando ítems 1-2 de 2
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A theoretical study on the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine
Royal Society of Chemistry (2009)The first step of the base-promoted decomposition of N-chloro,N-methylethanolamine in aqueous solution (CH3N(Cl)CH2CH2OH + HO- →imine + Cl- + H2O (+ CH2O)→amine + aldehyde) is investigated at the MP2/6-31++G(d,p) computing ... -
Ensemble-Averaged QM/MM Kinetic Isotope Effects for the SN2 Reaction of Cyanide Anions with Chloroethane in DMSO Solution
Wiley (2012-07)The existence of solvent fluctuations leads to populations of reactant-state (RS) and transition-state (TS) configurations and implies that property calculations must include appropriate averaging over distributions of ...