Influence of Molecular Structure on the C-N Bond Strength in the Nitroalkane Series:II.Nitroethane,Fluoronitroethanes,Chloronitroethanes,and Fluorochloronitroethanes

摘要

The equilibrium geometric parameters,enthalpies of formation of molecular and radical species,and dissociation energies of the C-N bond at 0 and 298 K were determined by the B3LYP density functional method for nitroethane,fluoronitroethanes,chloronitroethanes,and mixed fluorochloronitroethanes.Trends in variation of the geometric and electronic parameters of the molecules,enthalpies of formation,and dissociation energies were discussed.