曾艳丽
发布时间：2025-11-03 浏览次数：0
曾艳丽，理学博士，教授，博士生导师，河北省高校百名创新优秀人才，河北省教学名师，河北省优秀教学团队负责人、国家级一流本科课程负责人。历任化学材料科学色中色 副院长、院长，现任色中色 科技处处长。
工作和学习经历：
1997年6月毕业于色中色 化学系，获理学学士学位；2000年6月研究生毕业于色中色 化学系，获理学硕士学位；2005年3月毕业于中国科色中色 研究生院（本部）物理化学专业，获理学博士学位。2000年7月参加工作，2005年11月破格评为教授。
联系方式：[email protected]; 0311-80789731
团队链接：//www.x-mol.com/groups/HEBNUQC
教学方面：
2019年获河北省第八届高等教育教学成果奖一等奖（第一完成人）；2021年获河北省教学名师称号；作为课程负责人，《结构化学》2020年获批国家级一流本科线下课程，《结构化学》教学团队2024年获批河北省优秀教学团队，《结构化学》2023年获批河北省课程思政示范课程、教学名师和团队，《群论与化学》2019年获批河北省研究生示范课程，《电子密度拓扑分析理论及应用》2021年获批河北省研究生课程思政示范课程；主持河北省教改课题4项：2017年“基于卓越教师培养的化学课程体系架构与实践探索”、2022年“一流本科专业建设背景下化学专业系列课程思政教学的研究与实践”、2023年“高校有组织的科研推动化学学科研究生创新能力培养的改革研究与实践”、2024年“人工智能赋能《结构化学》系列课程建设与改革探索”；2017年获色中色 卓越教师奖，2015年、2018年、2021年获色中色 优秀研究生指导教师。
科研方面：
研究领域包括：计算量子化学，理论无机化学，物理有机化学。具体研究方向：(1)研究卤键、硫键、磷键等非共价相互作用催化有机反应的作用机制；(2)采用电子密度拓扑分析方法研究特殊化学键的结构；(3) 研究大气中瞬态自由基的相关反应机理，为消除环境污染提供可能的途径和方法。近5年来，在Coordination Chemistry Reviews、Angewandte Chemie International Edition、 Chemistry—A European Journal、Inorganic Chemistry、The Journal of Organic Chemistry, The Journal of Physical Chemistry A等国内外重要学术刊物上发表SCI论文100余篇。主持国家自然科学基金2项、河北省自然科学基金4项、河北省高等学校百名创新优秀人才计划1项，河北省教育厅项目3项。2005年和2010年两次获得河北省自然科学奖三等奖。
主持的科研项目：
1. 卤键作用的本质及其在晶体工程中的应用, 国家自然科学基金面上项目, 项目编号：21371045，研究起止年限：2014.01-2017.12，研究经费：80万元
2. 电子密度拓扑分析理论方法研究弱键结构, 国家自然科学基金青年项目, 项目编号：20801017，研究起止年限：2009.01-2011.12，研究经费：25万元
3. 第一批河北省高校百名优秀创新人才支持计划(Ⅲ) , 项目编号：SLRC2017041, 研究起止年限：2017.01-2019.12，研究经费：20万元
4. 硫键和磷键催化碳—碳偶联反应机制的理论研究，河北省自然科学基金面上项目，项目编号：B2022205022，研究起止年限：2022.1.1-2024.12.31, 研究经费：10.0万元
5. 卤键在有机反应中的催化机理研究，河北省高等学校科学技术研究项目重点项目，项目编号：ZD2022103，研究起止年限：2022.1.1-2024.12.31, 研究经费：7.5万元
6. 新型σ-hole作用的本质及其在催化反应中的应用，河北省自然科学基金面上项目，项目编号：B2019205113研究起止年限：2019.1.1-2021.12.31, 研究经费：10.0万元
7. 一种新型非共价相互作用—卤键作用的电子密度拓扑分析理论研究, 河北省自然科学基金面上项目, 项目编号: B2015205045, 研究起止年限：2015.1.1-2017.12.31, 研究经费：6.0万元
8. 电子密度拓扑分析方法在弱相互作用体系中的应用, 河北省自然科学基金项目, 项目编号：B2008000138, 研究起止年限：2008.01-2010.12，研究经费：4.5万元
9. 电子密度拓扑理论方法研究卤键作用及其相关反应，河北省教育厅重点项目，项目编号：ZH2012006，研究起止年限：2013.01-2015.12，研究经费：6万元
10. 城市光化学烟雾和酸雾形成中瞬变物种的产生及其化学反应，河北省教育厅项目，项目编号：2007123, 研究起止年限：2008.01-2010.12，研究经费：2万元
代表性科研论文：
(1) Chang Zhao, Dantong Chen, Zhaoyue Wang, Yanli Zeng*
Chalcogen bond in organocatalysis: bonding characteristics, catalytic mechanisms, and catalyst design
Coordin. Chem. Rev., 2026, 549, 217269.
(2)Yujie Gao, Wenyu Gong, Zeqi Zhang, Jianing Guo, Jingyuan Ma, Xuan Li, Yanli Zeng, Mingxing Wu*
Aminomethyl Phosphonic Acid as Highly Effective Multifunctional Additive for Modification of Electron Transport Layer and Perovskite in Photovoltaic Solar Cells
Angew. Chem. Int. Ed., 2025, 64(23), e202424479.
(3) Chang Zhao, Ying Li, Wen-Kai Chen, Yanli Zeng*
Computational Study of Hypervalent Chalcogen Bond Catalysis in the Hydroarylation of Styrene with Phenol: O-Activation vs. π-Activation
J. Org. Chem., 2025, 90(8), 2860-2868.
(4) YanjiangWang, Wen-Kai Chen*, Yanli Zeng*
The Important Role of the Polarization Effect in Cationic Hypervalent Chalcogen Bonds Catalysis
Chem. Eur. J. 2025, 31(56), e02391.
(5) Yanjiang Wang, Wen-Kai Chen*, Yanli Zeng*
Catalytic Performances of Carbon-Based Tetrel Bond Catalysis by Density Functional Theory and Machine Learning
Chem. Eur. J. 2025, 31(25), e202500625.
(6) Xi Zhao, Huaiyu Zhang, Yanli Zeng*, Ganglong Cui, and Wen-Kai Chen*
Coumarin Ligands Regulate Excited-State Intersystem Crossing Processes of Ir(III)-Based Transition Metal Complexes
J. Phys. Chem. A 2025, 129(32), 7376–7389.
(7) Zhuo Wang#, Bo Shi#, Chang Zhao, Yanli Zeng*
Hypervalent Chalcogen Bonds Catalysis on the Intramolecular Aza-Michael Reaction of Aminochalcone: Catalytic Performance and Chalcogen Bond Properties
Chem. Eur. J. 2024, 30(45), e202401886.
(8) Chang Zhao, Ying Li, Yanjiang Wang, Yanli Zeng*
Cationic Hypervalent Chalcogen Bond Catalysis on the Povarov Reaction: Reactivity and Stereoselectivity
Chem. Eur. J., 2024, 30(24), e202400555.
(9) Xu Yang, Chang Zhao, Cuihong Sun, Yanli Zeng*
Carbon-Bromide Bond Activation by Bidentate Halogen, Chalcogen, Pnicogen, and Tetrel Bonds
J. Phys. Chem. A 2024, 128(49), 10534−10543.
(10) Ying Li, Chang Zhao, Zhuo Wang, Yanli Zeng*
Halogen Bond Catalysis: A Physical Chemistry Perspective
J. Phys. Chem. A 2024, 128(3), 507−527.
(11) Wen-Kai Chen, Xi Zhao, Xiang-Yang Liu, Xiao-Ying Xie, Yanli Zeng,* and Ganglong Cui*
Photoinduced Nonadiabatic Dynamics of a Single-Walled Carbon Nanotube-Porphyrin Complex
J. Phys. Chem. A ,2024, 128, 8803−8815.
(12) Ying Li, Chang Zhao, Huaiyu Zhang*, Yanli Zeng*
Halogen Bond Catalysis on the [4+2] Cycloaddition Reaction of 2-Vinylindoles: Catalytic Modes and Stereoselectivity
Phys. Chem. Chem. Phys., 2024, 26, 477–484.
(13) Cuihong Sun, Baoen Xu, Yanli Zeng*
Pressure and temperature dependent kinetics and reaction mechanism of Criegee intermediate with vinyl alcohol: a theoretical study
Phys. Chem. Chem. Phys., 2024, 26, 9524–9533.
(14) Huaiyu Zhang,* Xinyu Li, Qingrui Lu, Jinshuai Song, Yandong Duan, Yanli Zeng*, Yirong Mo*
Lewis Base and Metal Cation-Assisted Isomerization of Disilyne
Organometallics, 2024, 43(18), 2104−2112.
(15) Yanjiang Wang, Chang Zhao, Wen-Kai Chen*, Yanli Zeng*
Chalcogen Bond Catalysis with Telluronium Cations for Bromination Reaction: Importance of Electrostatic and Polarization Effects
Chem. Eur. J. 2023, 29(71), e202302749.
(16) Zhuo Wang, Chang Zhao, Xiaoyan Li, Bo Shi*, Yanli Zeng*
Neutral monodentate and Hypervalent Chalcogen bond Catalysis on the intramolecular Rauhut-Currier Reaction of Bis(enones): A DFT study
Chem. Eur. J. 2023, 29(25), e202300171.
(17)Huaiyu Zhang*, Yating Wang, Qingrui Lu, Jinshuai Song, Yandong Duan, Yanli Zeng*, Yirong Mo*
Stretched Central Double Bonds in Dialumene and Disilene by Amino Substituents: A Case of Lone Pair Repulsion
Chem. Eur. J. 2023, 29(58), e202301862.
(18) Ying Li, Yuanyuan Sun, Chang Zhao and Yanli Zeng*
Activation of Metal-Involving Halogen Bonds and Classical Halogen Bonds in Gold(I) Catalysis
Dalton Trans., 2023, 52, 4517–4525.
(19) Chang Zhao, Ying Li, Xiaoyan Li, Yanli Zeng*
Iodine(I)-based and Iodine(III)-based Halogen Bond Catalysis on the Friedel-Crafts Reaction: A Theoretical Study
Phys. Chem. Chem. Phys., 2023, 25, 21100-21108
(20) Liping Cheng, Baoen Xu, Yanli Zeng*, Lingpeng Meng*
Intrinsic Defects at Interface of FAPbI3/MAPbI3 Superlattice: Insight from First-Principles Calculation
Phys. Chem. Chem. Phys., 2023, 25, 6369–6379
(21) Wei Tang, Liping Cheng, Liguo Zhang, Xiangdong Xue, Dongxue Zhou, Baozhen Li, Ge Wang, Yanli Zeng*, Xueqing Xing, Xuyuan Zhang, Wenjun Dong*, Changmin Hou
Integrating Electronic Structure Regulation and Dynamic Active-Sites Construction on NixCd1-xS-Ni0 Photocatalyst for Efficient Hydrogen Evolution
J. Colloid Interface Sci., 2023, 629, 1015–1026.
(22) Yuanyuan Sun, Ying Li, Xiaoyan Li, Lingpeng Meng, Yanli Zeng*
The role of halogen bonds in the Catalytic Mechanism of Iso-Nazarov Cyclization Reaction: A DFT Study
Phys. Chem. Chem. Phys., 2022, 24, 18877-18887.
(23) Ying Li, Yuanyuan Sun, Lingpeng Meng, Qingzhong Li, Yanli Zeng*
Halogen Bond Catalysis on Carbonyl–Olefin Ring-Closing Metathesis Reaction: Comparison with Lewis Acid Catalysis
Chin. J. Chem., 2022, 40, 1275–1284.
(24) Yuanyuan Sun, Ying Li, Xiaoyan Li*, Yanli Zeng*
Mechanism and Impact of Mono/bis(iodoimidazolium) Halogen-Bond Donor Catalysts on Michael Addition of Indole with Trans-crotonophenone: DFT Calculations
Phys. Chem. Chem. Phys., 2022, 24, 6690–6698.
(25) Xuening Li, Ying Li, Yuanyuan Sun, Lingpeng Meng, Yanli Zeng*
BF3-Catalyzed Mukaiyama Aldol Reaction of Acetaldehyde with 2-siloxy-1-propene
J. Comput. Chem., 2022, 43, 402–412.
(26) Bo Shi, Weigang Wang*, Cici Fan, Yuchan Zhang, Zheng Sun, Yanli Zeng*, Maofa Ge
Study on the reaction of 3-methyl-2-butenal and 3-methylbutanal with Cl atoms: kinetics and reaction mechanism
J. Environ. Sci., 2022, 116, 25–33.
(27) Liping Cheng, Baoen Xu, Xiaoyan Li, Yanli Zeng*, Lingpeng Meng*
Electronic and Photovoltaic Properties of Superlattices Constructed by Organic-inorganic Perovskites: A Theoretical Perspective
ACS Appl. Energy Mater., 2022, 5, 2430−2441.
(28) Jinhui Mi, Suhong Huo, Yanli Zeng*, Lingpeng Meng, and Xiaoyan Li*
Control of the Regioselectivity of Alkyne Hydrostannylation by Tuning the Metal Pair of Heterobimetallic Catalysts: A Theoretical Study
Organometallics 2021, 40, 654−662
(29) Shaojie Shen, Xinyue Jing, Xueying Zhang*, Xiaoyan Li, Yanli Zeng*
The competition and cooperativity of hydrogen/halogen bond and π-hole bond involving the heteronuclear ethylene analogues
J. Comput. Chem., 2021, 42, 908–916.
(30) Ying Li, Lingpeng Meng, Yanli Zeng*
Comparison of Anion-Anion Halogen Bonds with Neutral-Anion Halogen Bonds in the Gas Phase and Polar Solvents
ChemPlusChem 2021, 86, 232– 240.
(31) Huaiyu Zhang,* Rui Yuan, Jinshuai Song, Xiaoyan Li, Yanli Zeng*, and Yirong Mo*
Side-On versus End-On Binding Modes between Metal Cations and (NHC)AlAl(NHC)
Organometallics 2020, 39, 3240−3249
(32) Guangxia Li, Lingpeng Meng, Huaiyu Zhang, Xiaoyan Li*, Yanli Zeng*
Electronic Structure of Triangular M3 (M = B, Al, Ga): Nonclassical Three-center Two Electron π Bond and σ Delocalization
Phys. Chem. Chem. Phys., 2020, 22, 18071−18077.
(33) Ying Li, Lingpeng Meng, Cuihong Sun*, Yanli Zeng*
Organocatalysis by Halogen, Chalcogen, and Pnictogen Bond Donors in Halide Abstraction Reactions: An Alternative to Hydrogen Bond-Based Catalysis
J. Phys. Chem. A 2020, 124, 3815−3824.
(34) Zhihua Hu, Yanli Zeng*, Xiaoyan Li, Lingpeng Meng*
Enhancing the stability of perovskites by constructing heterojunctions of graphene/MASnI3
Phys. Chem. Chem. Phys., 2020, 22, 3724–3733.
(35) Yanfeng Jia, Yanli Zeng*, Xiaoyan Li, and Lingpeng Meng *
Effect of Sr Substitution on the Property and Stability of CH3NH3SnI3 Perovskite: A First-Principles Investigation
Int. J. Energ. Res., 2020, 44:5765–5778.
(36) Jing Cui, Xueying Zhang, Lingpeng Meng*, Qingzhong Li, Yanli Zeng*
Coinage Metal Dimers as the Noncovalent Interaction Acceptors: Study of the s-lump Interactions
Phys. Chem. Chem. Phys., 2019, 21, 21152—21161.
(37) Mengyu Liu, Yanli Zeng*, Zheng Sun, Lingpeng Meng*
Predicting the halogen-n (n=3-6) synthons to form the “windmill” pattern bonding based on the halogen-bonded interactions
J. Comput. Chem., 2019, 40,1219–1226.
(38) Shuaifei Guo, Cuihong Sun, Lingpeng Meng, Yanli Zeng*
The mechanism of ring-opening polymerization of L-lactide by ICl3 catalysts: Halogen bond catalysis or participating in reactions
J. Comput. Chem. 2019, 40(32), 2827-2833.
(39) Runtian Chu, Yanli Zeng*, Mengyu Liu, Shijun Zheng, and Lingpeng Meng*
Insight into the Effects of Electrostatic Potentials on the Conversion Mechanism of the Hydrogen-Bonded Complexes and Carbon-Bonded Complexes: An Ab Initio and Quantum Theory of “Atoms in Molecules” Investigation
ACS Omega 2019, 4, 231−241.
(40) Wei Guo, Shuang Du, Yulong Lin, Bo Lu, Caiqin Yang, Jing Wang*, Yanli Zeng*
Structural and computational insights into the enhanced solubility of dipfluzine by complexation: salt and salt-cocrystal.
New J. Chem., 2018, 42, 15068—15078
(41) Wenzhe Pang, Jie Lv, Shuang Du, Jiaojiao Wang, Jing Wang* and Yanli Zeng*
Preparation of Curcumin−Piperazine Coamorphous Phase and Fluorescence Spectroscopic and Density Functional Theory Simulation Studies on the Interaction with Bovine Serum Albumin
Mol. Pharmaceutics 2017, 14, 3013−3024.
(42) Wei Li, Yanli Zeng*, Xiaoyan Li, Zheng Sun, Lingpeng Meng*
Insight into the pseudo π-hole interactions in the M3H6···(NCF)n (M = C, Si, Ge, Sn, Pb; n = 1, 2, 3) complexes
Phys. Chem. Chem. Phys., 2016, 18, 24672–24680.
(43) Lei Gao, Yanli Zeng*, Xueying Zhang, and Lingpeng Meng*
Comparative Studies on Group III σ-Hole and π-Hole Interactions
J. Comput. Chem. 2016, 37(14), 1321–1327. (Cover image)
(44) Wei Li, Yanli Zeng*, Xiaoyan Li, Zheng Sun, Lingpeng Meng*
The Competition of Y···O and X···N Halogen Bonds to Enhance the Group V σ-hole Interaction in the NCY···O=PH3···NCX and O=PH3···NCX···NCY (X, Y = F, Cl, and Br) Complexes
J. Comput. Chem. 2015, 36, 1349–1358.
(45) Shasha Zhao, Baoen Xu, Nannan Sun, Zheng Sun, Yanli Zeng*, and Lingpeng Meng*
Improvement in dehydrogenation performance of Mg(BH4)2×2NH3 doped with transition metal: First-principles investigation
Int. J. Hydrogen Energ., 2015, 40, 8721-8731.
(46) Wenjie Wu, Xiaoyan Li, Lingpeng Meng, Shijun Zheng, Yanli Zeng*
Understanding the Properties of Inorganic Benzenes Based on π-Electron Densities
J. Phys. Chem. A 2015, 119, 2091−2097.
(47) Wei Li, Yanli Zeng*, Xueying Zhang, Shijun Zheng, Lingpeng Meng*
The Enhancing Effects of Group V σ-hole Interactions on the F···O Halogen Bond
Phys. Chem. Chem. Phys., 2014, 16, 19282-19289.
(48) Na Han, Yanli Zeng*, Cuihong Sun, Xiaoyan Li, Zheng Sun, Lingpeng Meng*
N···I Halogen Bonding Interactions: The Influence of Lewis Bases on Their Strength and Characters
J. Phys. Chem. A, 2014, 118, 7058−7065.
(49) Na Han, Yanli Zeng*, Xiaoyan Li, Shijun Zheng, Lingpeng Meng*
Enhancing Effects of Electron-Withdrawing Groups and Metallic Ions on Halogen Bonding in the YC6F4X···C2H8N2 (X = Cl, Br, I; Y = F, CN, NO2, LiNC+, NaNC+) Complex
J. Phys. Chem. A, 2013, 117 (48), pp 12959–12968.
(50) Yanli Zeng, Wenjie Wu, Xiaoyan Li, Shijun Zheng, Lingpeng Meng*
Influence of the Li···π Interaction on the H/X···π Interactions in HOLi···C6H6···HOX/XOH (X = F, Cl, Br, I) Complexes
ChemPhysChem, 2013, 14(8): 1591–1600.
(51) Yanli Zeng, Min Zhu, Xiaoyan Li, Shijun Zheng, Lingpeng Meng*
Assessment of intermolecular interactions at three sites of the arylalkyne in phenylacetylene-containing lithium-bonded complexes: Ab initio and QTAIM studies
J. Comput. Chem. 2012, 33, 1321-1327.
(52) Yanli Zeng, Xueying Zhang, Xiaoyan Li, Lingpeng Meng, Shijun Zheng*
The role of molecular electrostatic potentials in the formation of halogen bond in furan∙∙∙XY and thiophene∙∙∙XY (X=Cl, Br; Y=F, Cl and Br) complexes
ChemPhysChem, 2011, 12, 1080-1087.
(53) Yanli Zeng, Min Zhu, Lingpeng Meng, Shijun Zheng*
The role of π electrons in the formation of benzene-containing lithium-bonded complexes
ChemPhysChem, 2011, 12, 3584-3590.
(54) Yanli Zeng, Jing Hao, Shijun Zheng, Lingpeng Meng*
Cooperativity between S∙∙∙π and Rg∙∙∙π in the OCS∙∙∙C6H6∙∙∙Rg (Rg = He, Ne, Ar, and Kr) van der Waals Complexes
J. Phys. Chem. A 2011, 115, 11057–11066.
(55) Yanli Zeng, Ke Fan, Xiaoyan Li, Baoen Xu, Xiaozhen Gao, Lingpeng Meng*
First-principles studies of the structures and properties of Al- and Ag-substituted Mg2Ni alloys and their hydrides
Int. J. Hydrogen Energ. 2010, 35, 10349–10358.
(56) Yanli Zeng, Lingpeng Meng, Xiaoyan Li, Shijun Zheng*
Topological characteristics of electron density distribution in SSXY→XSSY (X or Y = F, Cl, Br, I) isomerization reactions
J. Phys. Chem. A 2007, 11, 9093–9101.
(57) Yanli Zeng, Shijun Zheng*, Lingpeng Meng
Studies on reactions INCX→IXCN(X=O, S, and Se)
Inorg. Chem., 2004, 43, 5311–5320.
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