Please use this identifier to cite or link to this item: https://doi.org/10.1038/s41557-019-0399-2
Title: 3D Global Aromaticity in A Fully Conjugated Diradicaloid Cage at Different Oxidation States
Authors: NI YONG 
YADAGIRI GOPALAKRISHNA TULLIMILLI 
PHAN VAN HOA 
Taeyeon Kim
HERNG TUN SENG 
Yi Han
Tao Tao
DING JUN 
Dongho Kim
Wu Jishan 
Issue Date: 20-Jan-2020
Publisher: Nature Research
Citation: NI YONG, YADAGIRI GOPALAKRISHNA TULLIMILLI, PHAN VAN HOA, Taeyeon Kim, HERNG TUN SENG, Yi Han, Tao Tao, DING JUN, Dongho Kim, Wu Jishan (2020-01-20). 3D Global Aromaticity in A Fully Conjugated Diradicaloid Cage at Different Oxidation States. Nature Chemistry 12 (3) : 242–248. ScholarBank@NUS Repository. https://doi.org/10.1038/s41557-019-0399-2
Rights: CC0 1.0 Universal
Abstract: Aromaticity is a vital concept that governs the electronic properties of π-conjugated organic molecules and has long been restricted to 2D systems. The aromaticity in 3D π-conjugated molecules has been rarely studied. Here we report a fully conjugated diradicaloid molecular cage and its global aromaticity at different oxidation states. The neutral compound has an open-shell singlet ground state with a dominant 38π monocyclic conjugation pathway and follows the [4n + 2] Hückel aromaticity rule; the dication has a triplet ground state with a dominant 36π monocyclic conjugation pathway and satisfies [4n] Baird aromaticity; the tetracation is an open-shell singlet with 52 π-electrons that are delocalized along the 3D rigid framework, showing 3D global antiaromaticity; and the hexacation possesses D3 symmetry with 50 globally delocalized π-electrons, showing [6n + 2] 3D global aromaticity. Different types of aromaticity were therefore accessed in one molecular cage platform, depending on the symmetry, number of π-electrons and spin state.
Source Title: Nature Chemistry
URI: https://scholarbank.nus.edu.sg/handle/10635/167836
ISSN: 1755-4349
1755-4330
DOI: 10.1038/s41557-019-0399-2
Rights: CC0 1.0 Universal
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