Rate constants for base-catalyzed, uncatalyzed, and acid-catalyzed additions of water to 50
compounds (aldehydes, ketones, esters, thioesters, and amides) have been calculated …

The entropies of molecules in solution are often calculated using gas phase formulas. It is
assumed that, because implicit solvation models are fitted to reproduce free energies, this is …

Ab initio calculations at the B3LYP/6-31G (d) level and scaled particle theory, combined with
entropies of activation derived from experimental Arrhenius A factors, were applied to …

Hydration reactions are relevant for understanding many organic mechanisms. Since the
experimental determination of hydration and hemiacetalization equilibrium constants is fairly …

About 3.5±0.3 water molecules are still involved in the exothermic hydration of 2-
oxopropanoic acid (PA) into its monohydrate (2, 2-dihydroxypropanoic acid, PAH) in ice at …

Mechanistic pathways for the aromatic hydroxylation by [CuII (L1)(TMAO)(O)]−(L1= hippuric
acid, TMAO= trimethylamine N‐oxide), derived from the O N bond homolysis of its [CuII …

A tandem Cu‐catalyzed oxidation‐intramolecular Cannizzaro reaction leading to bioactive α‐
hydroxyesters from α‐hydroxyketones is reported. The process uses oxygen as a sole …

The application of various molecular modeling techniques has been recently reported in the
design of several new cysteine protease inhibitors. Computational chemistry techniques …

Carbohydrate‐based benzylidene acetals undergo reductive ring opening. 1‐β‐O‐Acyl
glucoside conjugates of phenylacetic acids have been synthesized, and their acyl migration …

All calculations were performed with the Gaussian 03 package. S1 Geometries of all
transition states, reactants, and intermediates involved in reaction were fully optimized in …