Very-low-lying electronic states result from n --> pi excitations in open-shell annulenes, annelated with alpha-dicarbonyl groups.

Abstract

UB3LYP/6-31G* calculations find that alpha-dicarbonyl-annelated cyclopentadienyl radical 1 has a sigma ground state, which is formed by excitation of an electron from the in-phase combination of carbonyl lone-pair orbitals into the singly occupied pi orbital. Similarly, tetrakis-annelated cyclooctatetraene 3 is calculated to have very-low-lying singlet and… (More)
DOI: 10.1021/ol703014a

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