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1 Polish Journal of Chemistry

1 1998

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Ab initio S-T gap energies and the triplet radical reactivity of phenyl-, pyridyl- and 1-oxido-pyridylnitrenes

Pietrzycki W., Tomasik P.

Polish Journal of Chemistry

1998

Vol. 72, nr 5

893-900

The geometric parameters of phenylnitrene, all the isomeric pyridylnitrenes and 1-oxido-pyridylnitrenes in their lowest singlet and triplet states were found emploing SCF/6-311 calculations. SingletE(S)-i and triplet E(T)-i lowest state energies of the corresponding nitrene structures were calculated using both SCF/6-311G as well as MP2/6-311G methods. The E(S)-i energies of nitrenes correspond with their closed shell (RHF) configurations, whereas E(T)-i energies are related to open shell (UHF) configurations. Following the analysis of the gap energies, DeltaE(gap)-i=E(T)-i - E(S)-i, electronic alpha-spin orbital density excesses(t-N), the total atomic alpha-spin density excesses (T-N) on the N nitrene nitrogen atom as well as on the 1-oxide oxygen atom (T-O) and the triplet radical reactivity of these nitrenes are explained.