Karadakov, Peter B, Di, Make and Cooper, David L 
ORCID: 0000-0003-0639-0794
(2020)
Excited-State Aromaticity Reversals in Mobius Annulenes.
JOURNAL OF PHYSICAL CHEMISTRY A, 124 (46).
pp. 9611-9616.
|
Text
moebius-excited.pdf - Author Accepted Manuscript Download (785kB) | Preview |
|
![[img]](https://livrepository.liverpool.ac.uk/style/images/fileicons/archive.png) |
Archive
moebius-excited_si_002.zip - Author Accepted Manuscript Download (33MB) |
Abstract
It is suggested that Möbius annulenes follow a rule similar to Baird's rule such that the 4<i>n</i> and 4<i>n</i> + 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<sub>0</sub>), lowest triplet (T<sub>1</sub>), and first singlet excited (S<sub>1</sub>) electronic states of the Möbius-aromatic cyclononatetraenyl cation, C<sub>9</sub>H<sub>9</sub><sup>+</sup>, 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<sub>0</sub> state of C<sub>9</sub>H<sub>9</sub><sup>+</sup> is aromatic, the T<sub>1</sub> and S<sub>1</sub> states are antiaromatic.
| Item Type: | Article |
|---|---|
| Depositing User: | Symplectic Admin |
| Date Deposited: | 09 Nov 2020 08:55 |
| Last Modified: | 18 Jan 2023 23:26 |
| DOI: | 10.1021/acs.jpca.0c08594 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3105201 |
Dimensions
Dimensions
