Electronic structures and reactivities of iodinating agents in the gas phase and in solutions: A density functional study

摘要: The electronic and spatial structures of a broad spectrum neutral compounds with X-Hal (X = N, O, Cl; Hal Cl, Br, I) bonds their protonated forms different states triiodide cation, I3 +, were determined from density functional B3LYP/6 311G* quantum chemical calculations. effects the structure these on parameters electrophilic reactivity revealed thermochemical characteristics homolytic heterolytic bond dissociation iodine transfer in hydroxyl-containing solvents calculated. Due to low energies X-I, formation molecular cation + becomes thermodynamically favorable should act as iodinating agent alternative acylhypoiodites N-iodoimides. solvation MeOH CH2Cl2 homolysis heterolysis using PCM model.