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

• Autorzy: Pietrzycki W. , Tomasik P.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ab initio S-T gap energies of nitrenes; triplet reactivity of nitrenes; reactivity of pyridyl- and 1-oxido-pyridylnitrenes

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 5
• Strony: 893--900
• Opis fizyczny: Bibliogr. 36 poz., tab.

Twórcy

autor

Pietrzycki W.

autor

Tomasik P.

• Department of Chemistry University of Agriculture Mickiewicz Av. 21 31-120 Kraków Poland,