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Push–pull effect to improve the electronic and optical properties of [7] circulene
Journal of the Chinese Chemical Society ( IF 1.6 ) Pub Date : 2021-01-21 , DOI: 10.1002/jccs.202000500 Payam Dana 1 , Hamid Reza Shamlouei 1, 2 , Afsaneh Maleki 1 , Sadif A. Shirvan 1
Journal of the Chinese Chemical Society ( IF 1.6 ) Pub Date : 2021-01-21 , DOI: 10.1002/jccs.202000500 Payam Dana 1 , Hamid Reza Shamlouei 1, 2 , Afsaneh Maleki 1 , Sadif A. Shirvan 1
Affiliation
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In the present research, an electron donor-acceptor (push-pull) compound based on [7] circulene was studied using density functional theory (DFT) methods. The electron donor and acceptor units were attached to [7] circulene to improve optical properties. It was demonstrated that the band gap of [7]circulene molecule was lowered in electron donor and acceptor groups' presence, also the CN-CIR7-NHLi and CF3-CIR7-NHLi molecules have the lowest values of the band gap. It was observed that the optical properties of [7]circulene molecule was improved in the presence of electron donor and acceptor units. Between these units, the -CN and -CF3 as electron acceptors and -NHLi substituents as electron donor groups have higher enhancements on optical properties of circulene which is corresponding to the results obtained for energy gap values. The electric dipole moment (𝜇D) and the charge transfer, the electronic properties, polarizability (α), and first hyperpolarizability (β) values of the investigated molecules have been also computed. The results of this research may be useful in designing new materials applicable as improved photosensitizer and photodynamic therapy. All calculations and analyses are carried out by using DFT and dependent time DFT (TD-DFT) with the B3LYP/6–311G (d,p) model in the Gaussian 09 software packages.
中文翻译：
推拉效应改善[7]环烯的电子和光学性能
在本研究中，使用密度泛函理论 (DFT) 方法研究了基于 [7] 环烯的电子供体 - 受体（推挽）化合物。电子供体和受体单元连接到 [7] 环烯以改善光学性能。结果表明，[7]环烯分子的带隙在电子供体和受体基团的存在下降低，CN-CIR7-NHLi和CF 3 -CIR7-NHLi分子的带隙值最低。观察到[7]环烯分子的光学性质在电子供体和受体单元的存在下得到改善。在这些单元之间，-CN 和 -CF 3作为电子受体和-NHLi取代基作为电子供体基团对环烯的光学性质有更高的增强，这与能隙值获得的结果相对应。还计算了所研究分子的电偶极矩 (𝜇 D ) 和电荷转移、电子性质、极化率 ( α ) 和第一超极化率 (β) 值。这项研究的结果可能有助于设计可用作改进光敏剂和光动力疗法的新材料。所有计算和分析均使用 DFT 和相关时间 DFT (TD-DFT) 与 Gaussian 09 软件包中的 B3LYP/6–311G (d,p) 模型进行。
更新日期：2021-01-21
中文翻译：
推拉效应改善[7]环烯的电子和光学性能
在本研究中，使用密度泛函理论 (DFT) 方法研究了基于 [7] 环烯的电子供体 - 受体（推挽）化合物。电子供体和受体单元连接到 [7] 环烯以改善光学性能。结果表明，[7]环烯分子的带隙在电子供体和受体基团的存在下降低，CN-CIR7-NHLi和CF 3 -CIR7-NHLi分子的带隙值最低。观察到[7]环烯分子的光学性质在电子供体和受体单元的存在下得到改善。在这些单元之间，-CN 和 -CF 3作为电子受体和-NHLi取代基作为电子供体基团对环烯的光学性质有更高的增强，这与能隙值获得的结果相对应。还计算了所研究分子的电偶极矩 (𝜇 D ) 和电荷转移、电子性质、极化率 ( α ) 和第一超极化率 (β) 值。这项研究的结果可能有助于设计可用作改进光敏剂和光动力疗法的新材料。所有计算和分析均使用 DFT 和相关时间 DFT (TD-DFT) 与 Gaussian 09 软件包中的 B3LYP/6–311G (d,p) 模型进行。
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