Norcorrole as a Delocalized, Antiaromatic System

• Autoři: CONRADIE J.; FOROUTANNEJAD Cina; GHOSH A.
• Rok publikování: 2019
• Druh: Článek v odborném periodiku
• Časopis / Zdroj: Scientific reports
• Fakulta / Pracoviště MU: Středoevropský technologický institut
• 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.

Související projekty

• CEITEC 2020