Aromaticity on the edge of chaos: an Ab initio CCSD(T) study of the bimodal balance between aromatic and non-aromatic structures for 10-π-diheterocins and heteronins |
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Authors: | Henry s Rzepa Nikola Sanderson |
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Institution: | Henry s. Rzepa *,Nikola Sanderson |
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Abstract: | CCSD(T) coupled cluster ab initio SCF-MO calculations for 10-π-heteroannulenes reveal a range of potential surface characteristics, ranging from single-minimum aromatic planar species to triple-minimum systems involving both planar-aromatic and the two enantiomers of a C2 symmetric non-planar non-aromatic species. For the specific case of 1,4-dioxocine, the existence of barriers separating the three minima is attributed to an anti-aromatic Möbius-like transition state connecting the two equilibrium forms. |
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