Theoretical study of the CH2Br, CHBr2 and CBr3 radicals Original Research Article

Equilibrium structures, vibrational spectra, inversion barriers, and adiabatic ionization energies are determined for the series of bromomethyl radicals CH2Br, CHBr2 and CBr3 using both ab initio correlated and hybrid UB3LYP density functional theory (DFT) methods in conjunction with the large TZ2P and 6-311++G(3df,3pd) basis sets. In particular, the trends in the calculated molecular properties within the series are indicated and the performance of the two theoretical approaches is assessed.