The ethanol oxidation on Pd electrocatalysts is dramatically affected by the pH of the
aqueous ethanol solution: no reaction occurs in acidic solutions, while the reaction is fast in …

The geometric and electronic structures of a series of one-electron oxidized group 10 metal
salens (Ni, Pd, Pt) have been investigated in solution and in the solid state. Ni (1) and Pd (2) …

Direct functionalisation of hydrocarbons has attracted much interest for its great potential in
organic synthesis.[1] These processes, by avoiding the introduction of functional groups …

This paper describes a study of excited-state properties of naphthalimide (NI) and four 4-
substituted derivatives: 4-chloronaphthalimide (Cl-NI), 4-methylthionaphthalimide (MeS-NI) …

The regioselective hetero-Diels− Alder (HDA) reaction of asymmetric tetrazines (TTZs) with
electron-rich (ER) ethylenes has been studied with use of DFT methods at the B3LYP/6 …

Rigorously continuous and smooth potential energy surfaces, as well as exact analytic
gradients, are obtained for a conductorlike screening solvation model (CPCM, a variant of …

This paper explores the contribution of solvation to the overall steric effects of SN2 reactions
observed in solution. The reactions of chloride ion with a series of alkyl chloronitriles, RCH …

Gas-phase deprotonation free energies and aqueous solvation free energies of 10
monoprotic and 6 diprotic pyridines were calculated using CBS-QB3 and HF/CPCM or …

The high frequency of contamination by herbicides suggests the need for more active and
selective herbicides. Glyphosate is the active component of one of the top-selling herbicides …

Acylphloroglucinols are a broad class of compounds, derivatives from 1, 3, 5-
trihydroxybenzene, and exhibiting a variety of biological activities. They are characterized by …