Theoretical study of the structure of some trigonal radicals
Abstract
Ab initio SCF MO calculations are described for the radicals CH3, CCl3, CF3, SiH3, SiCl3, SiF3, PH+3, PCl+3 and PF+3. The calculated optimized geometries follow the prediction of Pauling using electronegativity arguments, and the calculated hyperfine coupling constants are in moderate agreement with the experimental values.