TRIHALOMETHYL CATIONS AND THEIR SUPERELECTROPHILIC ACTIVATION

Ab initio molecular orbital and density functional theory (DFT) calcul ations were performed to investigate energies, geometries, and reactiv ities of halomethyl cations and their protonated analogues. On the bas is of calculated energies the observed superelectrophilic activation o f the halomethyl cations in superacid solutions is discussed. The prot onated halomethyl cations have considerable kinetic and thermodynamic stability. C-13 NMR chemical shifts of selected systems were calculate d by IGLO method and compared with experimental data.