Theoretical study on aromatic and open-shell characteristics of carbon nanobelts composed of indeno[1,2-b]fluorene units: dependence on the number of units and charge states.
RSC Adv
; 10(43): 25736-25745, 2020 Jul 03.
Article
em En
| MEDLINE
| ID: mdl-35518632
ABSTRACT
In this study, we theoretically investigate the aromatic and open-shell characteristics of carbon nanobelts (CNBs) composed of five- and six-membered rings. We have designed nanobelts composed of indeno[1,2-b]fluorene ([1,2-b]IF) units, which are referred to as [N]IF-CNB (N the number of five-membered rings). The number of π-electrons, n π, in neutral [N]IF-CNB is 7N, and thus depending on N and charge states, n π can be 4n + 2 and 4n. Quantum chemical calculations on neutral [6]IF-CNB and [8]IF-CNB and dicationic [8]IF-CNB2+ have revealed that they are expected to exhibit unique aromatic and open-shell characteristics depending on n π, there are several analogies of the electronic structures in [N]IF-CNB to those in [N]annulene. Delocalized and intermediate open-shell electronic structures of [N]IF-CNB are also useful to drastically change the third-order nonlinear optical properties. These results suggest that theoretically designed [N]IF-CNB can be attractive and challenging targets of organic synthesis for realizing novel open-shell functional conjugated macrocycles.
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01-internacional
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MEDLINE
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En
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RSC Adv
Ano de publicação:
2020
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Article