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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 Advances ( IF 3.9 ) Pub Date : 2020-7-7 , DOI: 10.1039/d0ra04787b Ryohei Kishi 1, 2 , Masaki Yamane 1 , Ryosuke Sugiura 1 , Wataru Yoshida 1 , Yosuke Shimizu 1 , Masayoshi Nakano 1, 2, 3
RSC Advances ( IF 3.9 ) Pub Date : 2020-7-7 , DOI: 10.1039/d0ra04787b Ryohei Kishi 1, 2 , Masaki Yamane 1 , Ryosuke Sugiura 1 , Wataru Yoshida 1 , Yosuke Shimizu 1 , Masayoshi Nakano 1, 2, 3
Affiliation
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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, nπ, in neutral [N]IF-CNB is 7N, and thus depending on N and charge states, nπ 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 nπ, 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.
中文翻译：
由茚并[1,2-b]芴单元组成的碳纳米带芳香族和开壳层特性的理论研究：单元数量和电荷态的依赖性
在本研究中，我们从理论上研究了由五元环和六元环组成的碳纳米带（CNB）的芳香族和开壳层特性。我们设计了由茚并[1,2- b ]芴（[1,2- b ]IF）单元组成的纳米带，被称为[ N ]IF-CNB（N：五元环的数量）。中性 [ N ]IF-CNB 中的π 电子数n π为 7 N，因此根据N和电荷状态，n π可为 4 n + 2 和 4 n。对中性 [6]IF-CNB 和 [8]IF-CNB 以及双离子 [8]IF-CNB 2+的量子化学计算表明，它们预计会表现出独特的芳香族和开壳层特征，具体取决于n π，有[ N ]IF-CNB 中的电子结构与 [ N ]轮烯中的电子结构的几个类比。[ N ]IF-CNB的离域和中间开壳电子结构也可用于彻底改变三阶非线性光学性质。这些结果表明，理论上设计的[ N ]IF-CNB对于实现新型开壳层功能共轭大环化合物来说是有吸引力且具有挑战性的有机合成靶标。
更新日期：2020-07-07
中文翻译：
由茚并[1,2-b]芴单元组成的碳纳米带芳香族和开壳层特性的理论研究：单元数量和电荷态的依赖性
在本研究中，我们从理论上研究了由五元环和六元环组成的碳纳米带（CNB）的芳香族和开壳层特性。我们设计了由茚并[1,2- b ]芴（[1,2- b ]IF）单元组成的纳米带，被称为[ N ]IF-CNB（N：五元环的数量）。中性 [ N ]IF-CNB 中的π 电子数n π为 7 N，因此根据N和电荷状态，n π可为 4 n + 2 和 4 n。对中性 [6]IF-CNB 和 [8]IF-CNB 以及双离子 [8]IF-CNB 2+的量子化学计算表明，它们预计会表现出独特的芳香族和开壳层特征，具体取决于n π，有[ N ]IF-CNB 中的电子结构与 [ N ]轮烯中的电子结构的几个类比。[ N ]IF-CNB的离域和中间开壳电子结构也可用于彻底改变三阶非线性光学性质。这些结果表明，理论上设计的[ N ]IF-CNB对于实现新型开壳层功能共轭大环化合物来说是有吸引力且具有挑战性的有机合成靶标。
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