Three distinct procedures for obtaining the effective Gibbs energies of activation from computed a reaction involving multiple reactant-state (RS) and transition-state (TS) conformers are shown to be equivalent. If Boltzmann-weighted average RS TS evaluated, then energy contribution entropy mixing both must also included in order obtain correct value activation. Application solvolytic 4,4′-dime...

The ability for density functional theory with the B3LYP lanl2dz basis set to predict 1st (Wave 1) and 2nd 2) reductions of diazine ring in a series thirty-seven (37) 1,4-di-N-oxide quinoxaline-2-carboxamide derivatives dimethylformamide was examined. B3LYP/lanl2dz method had strong correlation low experimental potentials Wave 1 2, respectively. There are nine identifiable analogs based on simi...

Este ensaio busca analisar as masculinidades dos personagens detetivescos na ficção policial. Partindo do personagem Dupin, o detetive racional de Edgar Allan Poe, e passando por Philip Marlowe Sam Spade, os detetives “durões” Raymond Chandler Dashiell Hammett, respectivamente, pretendo me ater ao Espinosa, Luiz Alfredo Garcia-Roza, selecionando para análise romance O silêncio da chuva. Alio-me...

There are several examples of heuristic rules first proposed from empirical observation, which eventually earned physicochemical validity after the fundamental derivation of a posteriori. This may be the case of Sherwood’s plot – for which a sound rationalization from first principles, entailing enthalpy and mass balances, is provided here; it applies to (fine) chemicals undergoing concentr...