FACTORS INFLUENCING RATES REACTION AT ARYLMETHYL CARBON ATOMS - AN EVALUATION OF IMPORTANCE OF STERIC EFFECTS WITHIN SCF-LCAO APPROACH

The relationships obtained by correlating the relative rates of arylmethyl ion formation with the corresponding changes in calculated πenergies have been reexamined. Inclusion of nonbonded interactions does not favorably affect the HMO results; however, in many cases the use of these interactions with the SCF results improves the precision of the correlation. For nonalternant molecules the change in angle strain upon reaction may also introduce a pronounced effect. © 1968, American Chemical Society. All rights reserved.