Norcorrole as a Delocalized, Antiaromatic System

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Authors	CONRADIE J. FOROUTANNEJAD Cina GHOSH A.
Year of publication	2019
Type	Article in Periodical
Magazine / Source	Scientific reports
MU Faculty or unit	Central European Institute of Technology
Citation
Web	https://www.nature.com/articles/s41598-019-39972-y
Doi	http://dx.doi.org/10.1038/s41598-019-39972-y
Keywords	AROMATICITY; MOLECULES; ATOMS; CHARGE; NICS
Description	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.
Related projects:	CEITEC 2020