AI Article Synopsis
- Möbius annulenes appear to follow a modified version of Baird's rule, suggesting a reversal of criteria for aromaticity and antiaromaticity in excited electronic states as compared to ground states.
- An analysis of the Möbius-aromatic cyclononatetraenyl cation (CH) was conducted using advanced computational techniques involving isotropic magnetic shielding isosurfaces.
- Results indicate that the singlet ground state (S) of CH is aromatic, while the lowest triplet (T) and first singlet excited state (S) display antiaromatic characteristics.
Article Abstract
It is suggested that Möbius annulenes follow a rule similar to Baird's rule such that the 4 and 4 + 2 criteria for Möbius electronic ground-state aromaticity and antiaromaticity are reversed in the lowest triplet and first singlet excited electronic states. Support comes from an investigation of aromaticity in the ground (S), lowest triplet (T), and first singlet excited (S) electronic states of the Möbius-aromatic cyclononatetraenyl cation, CH, using isotropic magnetic shielding isosurfaces calculated with state-optimized complete-active-space self-consistent field wave functions constructed from gauge-including atomic orbitals. Examination of these isosurfaces demonstrates that while the S state of CH is aromatic, the T and S states are antiaromatic.
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| http://dx.doi.org/10.1021/acs.jpca.0c08594 | DOI Listing |
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