Informace o publikaci
Norcorrole as a Delocalized, Antiaromatic System
| Autoři | |
|---|---|
| Rok publikování | 2019 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | Scientific reports |
| Fakulta / Pracoviště MU | |
| Citace | |
| www | https://www.nature.com/articles/s41598-019-39972-y |
| Doi | http://dx.doi.org/10.1038/s41598-019-39972-y |
| Klíčová slova | AROMATICITY; MOLECULES; ATOMS; CHARGE; NICS |
| Popis | Nickel norcorrole provides an unusual example of a molecule that is strongly antiaromatic according to the magnetic criterion, but which exhibits, according to high-quality DFT calculations, a symmetric, delocalized structure with no difference in bond length between adjacent C-meso-C-alpha, bonds. A fragment molecular orbital analysis suggests that these discordant observations are a manifestation of the high stability of the dipyrrin fragments, which retain their electronic and structural integrity even as part of the norcorrole ring system. |
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