engleski

Computational study of the amidyl radicals conjugated with phenyl ring

The results of quantum chemical calculations of N-phenylacetamidyl radical and several of its derivatives will be discussed. Distribution of the relative energies and electronic structure of the PI and SIGMA states of the N-centered radicals as a function of (i) the angle at the nitrogen atom ; (ii) the dihedrel angle between the benzene ring and the amidyl group ; (iii) electronic and steric effects of the substituents on the phenyl ring will be discussed in detail. In most of the studied radicals the PI_N state was found to be preferred over the SIGMA_N configuration in accordance with available computational and EPR studies. An exception is provided by sterically hindered N-(2, 6-di-tert-butylphenyl)acetamidyl radical for which SIGMA—N state was found to be of lower energy han the PI_N state.

amidyl radical; electronic and steric effects; quantum chemical calculations

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