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学者姓名：袁耀锋
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单分子电子学作为纳米技术的重要分支,致力于研究单个分子的电学特性,为发展超小型、低功耗电子器件提供理论基础与技术支撑.精确调控单分子结的电子传输性质,是该领域面临的核心技术挑战.电化学调控,凭借其卓越的调控性和可逆性,正成为单分子电子学中一个极具潜力的研究方向.本文综述了近十年电化学调控在单分子电子学中的应用进展,涵盖了电输运能级、分子价态、电极与分子间键合方式以及离子液体双电层栅极的调控策略.通过分析具体案例,旨在帮助学生了解单分子电子学的研究前沿,理解其在现代纳米电子学中的重要性.
Keyword ：
分子价态 分子价态 单分子电子学 单分子电子学 电化学调控 电化学调控 能级 能级 键合方式 键合方式
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| GB/T 7714 | 王靖文 , 吴明昊 , 左鑫 et al. 电化学调控在单分子结电子传输性质研究中的应用进展 [J]. | 大学化学 , 2025 , 40 (3) : 291-301 . |
| MLA | 王靖文 et al. "电化学调控在单分子结电子传输性质研究中的应用进展" . | 大学化学 40 . 3 (2025) : 291-301 . |
| APA | 王靖文 , 吴明昊 , 左鑫 , 袁耀锋 , 王亚浩 , 周小顺 et al. 电化学调控在单分子结电子传输性质研究中的应用进展 . | 大学化学 , 2025 , 40 (3) , 291-301 . |
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In this work, we synthesized six polycyclic heterocyclic quinones (PHQs) and one unexpected product (compound 6). We verified all of their structures by (HNMR)-H-1, (CNMR)-C-13, and HRMS and obtained four crystal structures of the seven products. At first, we compared the crystal structures with crystal structures similar to those reported in the literature and explained their differences by conjugative effect, hyperconjugative effect, and electrostatic effect. Then, we compared the crystal structure of compound 6 with the calculated structure of compound 6. The natural bond orbital analysis showed that the calculated structure formed intramolecular hydrogen bonds, whereas the crystal structure formed intermolecular hydrogen bonds but not intramolecular hydrogen bonds. The main reason for this difference was not due to the atomic charge or the interatomic distance, but rather the energy levels of the orbitals of the lone-pair electrons. In crystal structures, the intermolecular interactions contained many weak interactions, and we used the hydrogen atom substitution (HAS) method to divide the total intermolecular interactions as several independent weak interactions and to calculate their energies. The HAS method was often successful if the substituted group did not have a strong effect on the electronic structure of the entire molecule, and we found examples in the calculations of energies of weak interactions of crystal structure of compound 6 and compound 3a. An unsuccessful example of the HAS method was the substitution of C = O group with CH2 group to eliminate the (OH)-H-& mldr;-N hydrogen bond interaction from the total interaction. According to the HAS method, our calculations showed that the strength order of the weak interactions was as follows: pi-pi stacking > hydrogen bond > n-pi stacking > sigma-pi stacking. For the hydrogen bond, the strength order was as follows: C = (OH)-H-& mldr;-N > (CClH)-H-& mldr;-N > C-(FH)-H-& mldr;-N. For n-pi stacking interaction, the strength order was as follows: Cl-pi > N-pi > F-pi. Finally, we selected five synthesized PHQs to test anticancer activities and some of them showed better anticancer activities than the positive control drugs.
Keyword ：
Crystal structure Crystal structure DFT DFT Hydrogen atom substitution Hydrogen atom substitution Polycyclic heterocyclic quinones Polycyclic heterocyclic quinones Synthesis Synthesis
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| GB/T 7714 | Huang, Zhiyong , Cheng, Yao , Xu, Jiaohong et al. Synthesis, crystals structures, DFT, and anticancer activities of polycyclic heterocyclic quinones [J]. | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1321 . |
| MLA | Huang, Zhiyong et al. "Synthesis, crystals structures, DFT, and anticancer activities of polycyclic heterocyclic quinones" . | JOURNAL OF MOLECULAR STRUCTURE 1321 (2024) . |
| APA | Huang, Zhiyong , Cheng, Yao , Xu, Jiaohong , Lei, Chun , Zhang, Yongfan , Wang, Bin et al. Synthesis, crystals structures, DFT, and anticancer activities of polycyclic heterocyclic quinones . | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1321 . |
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The synthesis, structure, and size-dependent properties of ferrocene-embedded conjugated macrocycles are described. The one-pot, two-component "shotgun" synthesis greatly expands the structural diversity and functionality of nanohoops. These eta 5-type coordination metal-nanohoops exhibit intriguing properties, including reversible redox behavior and collisional quenching with fullerenes. Notably, the addition of oxidants enhances their fluorescence intensity, while fullerenes quench it. Detailed theoretical and experimental studies reveal that fine-tuning the nanohoop size significantly influences not only the molecular conformation but also its electronic structure and photophysical properties. Ferrocene-based conjugated macrocycles were efficiently synthesized by a "shotgun" approach. The fluorescence intensity of the macrocycles can be modulated in two intriguing ways: enhancement by adding an oxidant and quenching by adding fullerenes.
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| GB/T 7714 | Zhu, Lingyun , Xu, Jingdong , Lan, Bin et al. Ferrocene-based conjugated macrocycles: shotgun synthesis, size-dependent properties and tunable fluorescence intensity [J]. | ORGANIC CHEMISTRY FRONTIERS , 2024 , 11 (18) : 5130-5137 . |
| MLA | Zhu, Lingyun et al. "Ferrocene-based conjugated macrocycles: shotgun synthesis, size-dependent properties and tunable fluorescence intensity" . | ORGANIC CHEMISTRY FRONTIERS 11 . 18 (2024) : 5130-5137 . |
| APA | Zhu, Lingyun , Xu, Jingdong , Lan, Bin , Chen, Xinyu , Kono, Hideya , Xu, Hui et al. Ferrocene-based conjugated macrocycles: shotgun synthesis, size-dependent properties and tunable fluorescence intensity . | ORGANIC CHEMISTRY FRONTIERS , 2024 , 11 (18) , 5130-5137 . |
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This study presents the design, synthesis, and comprehensive characterization of a novel series of D-pi-A type malononitrile-derived chromophores, BTC-1-BTC-4. Combining various spectroscopic techniques, nonlinear Z-scan measurements, and quantum chemical calculations, we revealed the intricate relationship between nonlinear optical properties and the interplay of molecular structure, intramolecular charge transfer (ICT), and dipole moments (mu). Our experimental and computational findings corroborate that the polarization degree in the ground state, the charge separation in the excited state and twisted intramolecular charge transfer (TICT) collectively dictate the nonlinear optical properties of the compounds. Notably, BTC-1 exhibits an exceptional nonlinear absorption coefficient beta value (2x10(-8) m W-1), attributed to its optimized charge transfer efficiency and pronounced degree of charge separation. Our findings provide actionable insights for the rational design of high-performance organic Nonlinear optics (NLO) materials with potential applications in advanced photonic devices.
Keyword ：
D-pi-A compounds D-pi-A compounds ICT ICT NLO materials NLO materials pi-Spacers pi-Spacers TICT TICT
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| GB/T 7714 | Zhu, Xiang-Zhao , Chen, Song-Hua , Xu, Jia-Bei et al. Unveiling the Twisted Aromatic Donor Effect on the Nonlinear Response of D-π-A Type Malononitrile-Derived Chromophores [J]. | CHEMISTRY-A EUROPEAN JOURNAL , 2024 , 30 (53) . |
| MLA | Zhu, Xiang-Zhao et al. "Unveiling the Twisted Aromatic Donor Effect on the Nonlinear Response of D-π-A Type Malononitrile-Derived Chromophores" . | CHEMISTRY-A EUROPEAN JOURNAL 30 . 53 (2024) . |
| APA | Zhu, Xiang-Zhao , Chen, Song-Hua , Xu, Jia-Bei , Huang, Jian-hua , Yan, Jian-Feng , Yuan, Yao-Feng . Unveiling the Twisted Aromatic Donor Effect on the Nonlinear Response of D-π-A Type Malononitrile-Derived Chromophores . | CHEMISTRY-A EUROPEAN JOURNAL , 2024 , 30 (53) . |
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Both synthesis and DFT calculation of [3 + 2] cycloaddition reaction (32CA) of quinolone-5,8-dione with 1,3dipole CF3CHN2 are studied. The focus of this work is to study the orbital interactions of this reaction by using molecular orbital tracing (MOT) method. MOT result shows that both quinolone-5,8-dione and CF3CHN2 use three electrons occupied molecular orbitals (MOs) to interact with each other, and the evolutive courses of the six molecular orbitals of reactants (initial MOs) to six electrons occupied molecular orbitals of product (final MOs) are given in this work. Three of the six initial MOs can evolve as final MOs directly, but rest of them need to go through media orbitals to complete the evolution. Perhaps the role of the media orbitals is to enable the reaction to proceed concertedly. APT charges analysis and changes of bond lengths during the reaction are also afforded in this work, and the result shows that the reaction begins with a nucleophilic attack of CF3CHN2 on quinolone-5,8-dione. Accompanying with the attack, negative charge transfers from CF3CHN2 to a carbon atom of quinolone-5,8-dione, then the carbon atom attacks nitrogen atom of CF3CHN2 to complete the cycloaddition. At last, a mechanism and a diagram of the molecular orbital interactions of the reaction are given.
Keyword ：
[3+2] cycloaddition reaction [3+2] cycloaddition reaction DFT calculation DFT calculation Media orbital Media orbital Molecular orbital tracing Molecular orbital tracing synthesis synthesis
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| GB/T 7714 | Huang, Zhiyong , Lei, Chun , Cheng, Yao et al. A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method [J]. | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1306 . |
| MLA | Huang, Zhiyong et al. "A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method" . | JOURNAL OF MOLECULAR STRUCTURE 1306 (2024) . |
| APA | Huang, Zhiyong , Lei, Chun , Cheng, Yao , Yuan, Yaofeng , Zhang, Yongfan , Wang, Wenfeng . A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method . | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1306 . |
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Efficient control over several possible reaction pathways of free radicals is the chemical basis of their highly selective transformations. Among various competing reaction pathways, sulfonimidyl radicals generated from the electrolysis of 2-alkynylbenzenesulfonamides undergo cascade migratory or ortho-cyclization cyclization selectively. It is found that the incorporation of an extra 2-methyl substituent biases the selective migration of the acyl- over vinyl-linker of the key spirocyclic cation intermediate and thus serves as an enabling handle to achieve the synthetically interesting yet under-investigated cascade migratory cyclization of spirocyclic cations.
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| GB/T 7714 | Shi, Zhaojiang , Dong, Shicheng , Liu, Ting et al. Electrochemical cascade migratory versus ortho-cyclization of 2-alkynylbenzenesulfonamides [J]. | CHEMICAL SCIENCE , 2024 , 15 (8) : 2827-2832 . |
| MLA | Shi, Zhaojiang et al. "Electrochemical cascade migratory versus ortho-cyclization of 2-alkynylbenzenesulfonamides" . | CHEMICAL SCIENCE 15 . 8 (2024) : 2827-2832 . |
| APA | Shi, Zhaojiang , Dong, Shicheng , Liu, Ting , Wang, Wei-Zhen , Li, Nan , Yuan, Yaofeng et al. Electrochemical cascade migratory versus ortho-cyclization of 2-alkynylbenzenesulfonamides . | CHEMICAL SCIENCE , 2024 , 15 (8) , 2827-2832 . |
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The development of efficient and sustainable methods to obtain spirocyclic compounds is of significance as these structures are widely found in pharmaceuticals and agrochemicals. Herein, we disclose an electrochemical dearomative spirocyclization of N-acyl sulfonamides in a continuous-flow cell. The reaction is simple and efficient without external catalysts or supporting electrolytes and could be applied in a decagram-scale synthesis.
Keyword ：
Continuous-flow Continuous-flow Cyclization Cyclization Dearomatization Dearomatization Electrochemistry Electrochemistry Methodology and reactions Methodology and reactions Spirocyclization Spirocyclization Sulfonamides Sulfonamides
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| GB/T 7714 | Liu, Ting , Shi, Zhaojiang , Yuan, Yaofeng et al. Electrochemical Dearomative Spirocyclization of N-Acyl Sulfonamides in a Continuous-Flow Cell [J]. | CHINESE JOURNAL OF CHEMISTRY , 2024 , 42 (9) : 980-984 . |
| MLA | Liu, Ting et al. "Electrochemical Dearomative Spirocyclization of N-Acyl Sulfonamides in a Continuous-Flow Cell" . | CHINESE JOURNAL OF CHEMISTRY 42 . 9 (2024) : 980-984 . |
| APA | Liu, Ting , Shi, Zhaojiang , Yuan, Yaofeng , Lin, Yuqi , Ye, Ke-Yin . Electrochemical Dearomative Spirocyclization of N-Acyl Sulfonamides in a Continuous-Flow Cell . | CHINESE JOURNAL OF CHEMISTRY , 2024 , 42 (9) , 980-984 . |
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Two o -carborane based tetraphenylethene (TPE) cationic cyclophanes O1 4PF6 and O2 4PF6 were synthesized through an SN 2 reaction. Their structures were confirmed both possessing Z-shaped cavities in single crystal analysis. The optical properties of these macrocycles were systematically investigated using UV-vis spectroscopy and fluorescence techniques. It is worth noting that the introduction of a methoxy group to the TPE unit enables the synthesis of a near-infrared-emitting macrocycle O2 4PF6 . The recognition behaviors of these two macrocycles towards nucleotides were investigated using various techniques including fluorescence titration, UV-vis titration, and transmission electron microscopy (TEM). Interestingly, these cyclophanes exhibited aggregation-induced emission (AIE) effects in water or under the induction of nucleotides. (c) 2024 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.
Keyword ：
AIE effect AIE effect Cationic cyclophanes Cationic cyclophanes Nucleotides Nucleotides o -Carborane o -Carborane Tetraphenylethene Tetraphenylethene
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| GB/T 7714 | Chen, Rongjian , Liu, Jiahui , Lin, Caixia et al. Synthesis and properties of tetraphenylethene cationic cyclophanes based on o -carborane skeleton [J]. | CHINESE CHEMICAL LETTERS , 2024 , 35 (12) . |
| MLA | Chen, Rongjian et al. "Synthesis and properties of tetraphenylethene cationic cyclophanes based on o -carborane skeleton" . | CHINESE CHEMICAL LETTERS 35 . 12 (2024) . |
| APA | Chen, Rongjian , Liu, Jiahui , Lin, Caixia , Li, Yuanming , Geng, Yanhou , Yuan, Yaofeng . Synthesis and properties of tetraphenylethene cationic cyclophanes based on o -carborane skeleton . | CHINESE CHEMICAL LETTERS , 2024 , 35 (12) . |
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Organic nonlinear optical materials have attracted much attention due to their large nonlinear optical coefficients and ultrafast response speeds, as well as their potential applications in optical limiting (OL). Among them, nonlinear optical materials with phenanthrenone as the backbone are consistently understudied. We have successfully realized the transformation of organic small molecules in the nonlinear optical direction by replacing the carbonyl group on the structure of phenanthrenone with a malononitrile group. The nonlinear optical properties of CN-2 were investigated under different excitation conditions at 532 nm and the kinetic process of nonlinear optics was analyzed by transient absorption spectroscopy. In addition, we also investigated the OL properties of CN-2 , and the OL experiments showed that CN-2 with a lower OL threshold has superior OL properties than C 60 .
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| GB/T 7714 | Chen, Songhua , Zhu, Xiangzhao , Zhang, Ruiying et al. Third-order nonlinear optics and optical limiting of phenanthrenone derivatives [J]. | DYES AND PIGMENTS , 2024 , 225 . |
| MLA | Chen, Songhua et al. "Third-order nonlinear optics and optical limiting of phenanthrenone derivatives" . | DYES AND PIGMENTS 225 (2024) . |
| APA | Chen, Songhua , Zhu, Xiangzhao , Zhang, Ruiying , Huang, Mingyang , Song, Yinlin , Huang, Jianhua et al. Third-order nonlinear optics and optical limiting of phenanthrenone derivatives . | DYES AND PIGMENTS , 2024 , 225 . |
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A class of side-chain type ferrocene macrocycles with a radially conjugated system is introduced in this study. The stereo configurations of these ferrocene rings were determined through single-crystal X-ray diffraction analysis. Notably, in the solid state, the ferrocene rings exhibit a distinctive herringbone stacking pattern imposed by a ferrocene-to-ring host-guest interaction. Through UV-vis absorption spectroscopy, electrochemical measurements, and theoretical calculations, valuable insights into the electronic properties of these rings were obtained. In addition, the single crystal of macrocycle A2B demonstrates a second-order nonlinear optical response. As a class of organometallic nanorings, this work holds great potential for further exploration in the fields of organometallic chemistry, molecular electronics, and host-guest chemistry. © 2024 The Authors. Co-published by University of Science and Technology of China and American Chemical Society.
Keyword ：
Conjugated Macrocycles Conjugated Macrocycles Ferrocene Ferrocene Nanoring Nanoring Organometallic Macrocycles Organometallic Macrocycles Second-Order Nonlinear Optical Second-Order Nonlinear Optical
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| GB/T 7714 | Lan, B. , Xu, J. , Zhu, L. et al. Side-Chain Type Ferrocene Macrocycles [J]. | Precision Chemistry , 2024 , 2 (4) : 143-150 . |
| MLA | Lan, B. et al. "Side-Chain Type Ferrocene Macrocycles" . | Precision Chemistry 2 . 4 (2024) : 143-150 . |
| APA | Lan, B. , Xu, J. , Zhu, L. , Chen, X. , Kono, H. , Wang, P. et al. Side-Chain Type Ferrocene Macrocycles . | Precision Chemistry , 2024 , 2 (4) , 143-150 . |
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