ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 27, Number 5
JKCSEZ 27(5)
October 20, 1983 

Effect of alkyl substitution on stabilization of α-aminomethyl radicals, ·CH2NH2, has been investigated using MINDO/3-RHF method. Stabilization energies obtained from total energy of radicals indicated that the alkyl substitution decreases radical stability, which is in agreement with the ab initio MO results of Goddard but is contrary to trend shown by experimental results. It was also found that conformations of radicals were different from ab initio results. When, however, approximate account of electron correlation was made in the estimation of stabilization energies of radicals by assuming a proportionality between coulomb correlation and one center exchange integral, the order of radical stability was shown to agree to that found experimentally. It was therefore concluded that the main cause of discrepancy between theoretical and experimental order of stability of alkylsubstituted radicals is the failure of accounting electron correlation energies in the theoretical estimation.