The SN1 reaction mechanism is fundamental to our understanding of numerous molecular
processes found in organic chemistry. As such, the initial development of the mechanism is …

The role of quantum calculations in the field of carbocations is reviewed mainly over the past
10 years. The importance of structure and energy is emphasized. New nuclear magnetic …

Incorporation of chlorides in coordination complexes, prepared by reactions in CHCl3,
stimulated MP2 and DFT studies of its complete hydrolysis mechanisms. In excellent …

A proline‐catalyzed asymmetric Michael addition between ketones and trans‐β‐nitrostyrene
was studied by using the density‐functional theory with mPW1PW91 and B3LYP functionals …

Three recent publications on multi‐parameter correlations of solvent effects on solvolytic
reactivity are re‐examined, by considering 'similarity'and/or 'analogy'. Systematic errors due …

Nucleofugalities of pentafluorobenzoate (PFB) and 2, 4, 6-trifluorobenzoate (TFB) leaving
groups have been derived from the solvolysis rate constants of X, Y-substituted benzhydryl …

Several models, theoretical levels and computational methods, all based on the canonical
variational transition state approximation, have been used to predict both the experimental …

The SN 1 reaction mechanisms of tert-butyl chloride (t-BuCl) in aqueous solution were
studied using a small hydrated cluster model, t-BuCl·(H 2 O) n (n= 1–3), and density …

Kinetic data for solvolyses of 28 acid chlorides in 97% w/w trifluoroethanol (TFE)− water
spanning over 109 in rate constant at 25° C are obtained directly or by short extrapolation …

Rate constants for a wide range of binary aqueous mixtures and product selectivities (S) in
ethanol–water (EW) and methanol–water (MW) mixtures, are reported at 25° C for …