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Yiquan Zhang Associate Professor


Summary of research

  • My research field is molecule-based magnets. The main work is to theoretically investigate the magnetic properties (magnetic anisotropy, exchange coupling, magneto-structural correlation, et al.) of molecule-based magnets including single-molecule magnets (SMMs) and single-chain magnets (SCMs) using density functional theory (DFT; GGA, Hybrid GGA) and ab initio methods (CASSCF, CASPT2, SORCI, et al). I have a lot of experience in the theoretical study of the magnetic properties of molecule-based magnets using DFT and ab initio (CASSCF, CASPT2, SORCI, DDCI, et al) methods. I am familiar with a series of computational quantum chemistry software, such as Gaussian, Orca, Molcas, ADF, et al.


  • Bachelor of Science (1996-2000)
  1. Major: Physical Education
  2. Department of Physics, Huaiyin Normal University.
  • Master of Science (2000-2003)
  1. Major: Theoretical Physics
  2. School of Physical Science and Technology, Nanjing Normal University.
  3. Supervisor: Prof. Cheng-Lin Luo (
  • Doctor of Science (2006-2009)
  1. Major: Theoretical Physics
  2. School of Physical Science and Technology, Nanjing Normal University.
  3. Supervisor: Prof. Cheng-Lin Luo (

Work Experience

  • Work Address: School of Physical Science and Technology, Nanjing Normal University.
  • Title:  Associate Professor (2003-   )
  • Postdoctor: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China (06/2012-06/2014)
  • Supervisor: Prof. Song Gao (


  1. Yin-Shan Meng, Yi-Quan Zhang*, Zhe-Ming Wang, Bing-Wu Wang,* and Song Gao*, Weak Ligand-Field Effect from Ancillary Ligands on Enhancing Single-Ion Magnet Performance, Chem. Eur. J., 2016, DOI: 10.1002/chem.201602960. (Cover picture)
  2. Yu-Ling Wang, Chang-Bao Han, Yi-Quan Zhang*, Qing-Yan Liu*, Cai-Ming Liu, and Shun-Gao Yin, Fine-Tuning Ligand to Modulate the Magnetic Anisotropy in a Carboxylate-Bridged Dy2 Single-Molecule Magnet System, Inorg. Chem., 2016, 55, 5578-5584. 
  3. Jing Li, Yuan Han, Fan Cao, Rong-Min Wei, Yi-Quan Zhang*, You Song*, Two Field-Induced Slow Magnetic Relaxation Processes in a Mononuclear Co(II) Complex with Distorted Octahedral Geometry, Dalton Trans., 2016, 45, 9279-9284.
  4. Ye Bi, Cheng Chen, Yifang Zhao, Yi-Quan Zhang, Shang-Da Jiang, Bing-Wu Wang*,   Junbo Han, Jun Liang Sun, Zuqiang Bian, Zheming Wang and Song Gao*, Thermostability and Photoluminescence under the Magnetic Field of Dy(III) Single-Molecule Magnets, Chem. Sci., 2016, DOI: 10.1039/C6SC01157H
  5. Yin-Shan Meng, Chun-Hong Wang, Yi-Quan Zhang, Xue-Bing Leng, Bing-Wu Wang,* Yao-Feng Chen* and Song Gao*, (Boratabenzene)(cyclooctatetraenyl) lanthanide complexes: a new type of organometallic single-ion magnet, Inorg. Chem. Front., 2016,  DOI: 10.1039/C6QI00028B
  6. Shan-Shan Liu, Ke Lang, Yi-Quan Zhang, Qian Yang, Bing-Wu Wang*, Song Gao*, A distinct magnetic anisotropy enhancement in mononuclear dysprosium–sulfur complexes by controlling the Dy-ligand bond length, Dalton Trans., 2016, DOI: 10.1039/C6DT01089J
  7. Yin-Shan Meng, Yu-Sen Qiao, Yi-Quan Zhang, Shang-Da Jiang, Zhao-Sha Meng, Bing-Wu Wang*, Zhe-Ming Wang and Song Gao*, Can Non-Kramers TmIII Mononuclear Molecules Be SMMs? Chem. Eur. J., 2016, 22, 4704-4708.
  8. Wan-Ying Zhang, Yong-Mei Tian, Hong-Feng Li, Peng Chen, Wen-Bin Sun*, Yi-Quan Zhang* and Peng-Fei Yan*, A series of dinuclear Dy(III) complexes bridged by 2-methyl-8-hydroxylquinoline: replacement on the periphery coordinated β-diketonate terminal leads to different single-molecule magnetic properties, Dalton Trans., 2016, 45, 3863-3873.
  9. Da Zhang, Yong-Mei Tian, Wen-Bin Sun*, Hong-Feng Li, Peng Chen, Yi-Quan Zhang* and Peng-Fei Yan*, A family of tetranuclear quinolinolate Dy(III)-based single-molecule magnets: effects of periphery ligand replacement on their magnetic relaxation, Dalton Trans., 2016, 45, 2674-2680. 
  10. Wen-Bin Sun, Peng-Fei Yan, Shang-Da Jiang, Bing-Wu Wang*, Yi-Quan Zhang, Hong-Feng Li, Peng Chen, Zhe-Ming Wang and Song Gao*,  High symmetry or low symmetry, that is the question – high performance Dy(III) single-ion magnets by electrostatic potential design, Chem. Sci., 2016, 7, 684-691. 
  11. Yin-Shan Meng, Zhen-Bo Mo, Bing-Wu Wang, Yi-Quan Zhang*, Liang Deng* and Song Gao*, Observation of the single-ion magnet behavior of d8 ions on two-coordinate Co(I)–NHC complexes, Chem. Sci., 2015, 6, 7156-7162.  
  12. Dan-Dan Yin, Qi Chen, Yin-Shan Meng, Hao-Ling Sun,* Yi-Quan Zhang,* and Song Gao*, Slow magnetic relaxation in a carboxylate/oxalate/hydroxyl bridged dysprosium layer, Chem. Sci., 2015, 6, 3095-3101. (ESI high impact)
  13. Wei Cao, Chen Gao, Yi-Quan Zhang, Dong-Dong Qi, Tao Liu,* Kang Wang, Chun-Ying Duan, Song Gao,* and Jian-Zhuang Jiang*, Rationally Enhance the Energy Barrier of Bis(tetrapyrrole) Dysprosium SMMs via Replacing Atom of Porphyrin Core, Chem. Sci., 2015, 6, 5947-5954. 
  14. Kang Qian, José Jaime Baldoví, Shang-Da Jiang*, Alejandro Gaita-Ariño, Yi-Quan Zhang, Jacob Overgaard, Bing-Wu Wang, Eugenio Coronado* and Song Gao*, Does the Thermal Evolution of Molecular Structures Critically Affect Electronic and Magnetic Structure? Chem. Sci., 2015, 6, 4587-4593. 
  15. Jin-Mei Wei,and Yi-Quan Zhang*, Unexpectedly Strong Magnetic Anisotropy in a Mononuclear Eight-Coordinate Cobalt(II) Complex: A Theoretical Exploration, Inorg. Chem., 2015, 54,1203-1205.  
  16. Yuan-Yuan Zhu,* Ming-Sheng Zhu, Ting-Ting Yin, Yin-Shan Meng, Zong-Quan Wu, Yi-Quan Zhang,* and Song Gao*, Co(II) Coordination Polymer Exhibiting Single Ion Magnet Type Field-Induced Slow Relaxation Behaviour, Inorg. Chem., 2015, 54, 3716-3718.  
  17. Hua-Hong Zou, Liang-Bing Sheng, Fu-Pei Liang,* Zi-Lu Chen and Yi-Quan Zhang*, Experimental and theoretical investigations of four 3d–4f butterfly single-molecule magnets, Dalton Trans., 2015, 44, 18544-18552.   
  18. Yi-Quan Zhang,* and Cheng-Lin Luo, Origin of the Relaxation Barriers in a Family of MReIV(CN)2 Single-Chain Magnets (M = MnII, NiII, CoII): A Theoretical Investigation, New J. Chem., 2015, 39,445-452. 
  19. Lei Chen, Jing Wang, Yuan-Zhong Liu, You Song, Xue-Tai Chen,* Yi-Quan Zhang,* Zi-Ling Xue,Slow magnetic relaxation in mononuclear octahedral manganese(III) complexes with dibenzoylmethanide ligands,Eur. J. Inorg. Chem., 2015, 2015, 271-278. 
  20. Yuan-Yuan Zhu*, Ting-Ting Yin, Chang-Wei Liu, Chen Gao, Zong-Quan Wu*, Yi-Quan Zhang*, Bing-Wu Wang, Song Gao, Field-induced slow magnetic relaxation in a hydrogen bonding linked Co(II) 1D supramolecular coordination polymer, Supramolecular Chem., 2015, 27, 401-406. 
  21. Shan-Shan Liu, Ling Xu, Shang-Da Jiang, Yi-Quan Zhang, Yin-Shan Meng, Zi-Tao Wang, Bing-Wu Wang,* Wen-Xiong Zhang,* Zhen-Feng Xi and Song Gao*, Half-Sandwich Complexes of DyIII: A Janus-Motif with Facile Tunability of Magnetism, Inorg. Chem., 2015, 54, 5162-5168. 
  22. Yuan-Yuan Zhu*, Yi-Quan Zhang, Ting-Ting Yin, Chen Gao, Bing-Wu Wang, and Song Gao*, A Family of CoIICoIII3 Single-Ion Magnets with Zero-Field Slow Magnetic Relaxation: Fine Tuning of Energy Barrier by Remote Substituent and Counter Cation, Inorg. Chem., 2015, 54, 5475-5486. 
  23. Yu-Ling Wang*, Lin Chen, Cai-Ming Liu, Yi-Quan Zhang, Shun-Gao Yin, and Qing-Yan Liu*, Field-Induced Slow Magnetic Relaxation and Gas Adsorption Properties of a Bifunctional Cobalt(II) Compound, Inorg. Chem., 2015, 54, 11362-11368. 
  24. Yan-Chuan, Yi-Shan Meng, Qi Chen, Hao-Ling Sun, Yi-Quan Zhang, Song Gao, Construction and theoretical study of a new Dy-beta-diketone chain featuring slow magnetic relaxation, Crystengcomm, 2015, 17, 5620-5624.  
  25. Lei Chen, Jing Wang, Jin-Mei Wei, Wolfgang Wernsdorfer, Xue-Tai Chen,* Yi-Quan Zhang,* You Song,* and Zi-Ling Xue, Slow Magnetic Relaxation in a Mononuclear Eight-Coordinate Cobalt(II) Complex, J. Am. Chem. Soc., 2014, 136, 12213-12216. 
  26. Yi-Quan Zhang, Cheng-Lin Luo, Xin-Bao Wu, Bing-Wu Wang*, Song Gao*, Magneto-Structural Correlations in a Family of FeIIReIV(CN)2 Single-Chain Magnets: Density Functional Theory and Ab Initio Calculations , Inorg. Chem., 2014, 53, 3503-3510. 
  27. Yi-Quan Zhang,* Cheng-Lin Luo,Qiang Zhang,Exchange Coupling and Magnetic Anisotropy in a Family of Bipyrimidyl Radical-Bridged Dilanthanide Complexes: Density Functional Theory and Ab Initio Calculations,J. Comput. Chem., 2014, 35, 904-909. 
  28. Ying Chen, Fan Cao, Rong-Min Wei, Yang Zhang, Yi-Quan Zhang,* You Song*, Spin-crossover phenomena of the mononuclear MnIII complex tuned by metal dithiolene counteranions, Dalton. Trans., 2014, 43, 3783-3791 
  29. Shan-Shan Liu, Joseph W. Ziller, Yi-Quan Zhang, Bing-Wu Wang*, William J. Evans* and Song Gao*, A Half-sandwich Organometallic Single-Ion Magnet with Neutral Hexamethylbenzen Coordinating to the Dy(III) Ion, Chem. Commun., 2014, 50, 11418-11420. 
  30. Qi Chen, Yin-Shan Meng, Yi-Quan Zhang, Shang-Da Jiang, Hao-Ling Sun,* and Song Gao*, A 1D dysprosium chain with slow magnetic relaxation constructed from a pyridine-N-oxide ligand, Chem. Commun., 2014, 50, 10434-10437. 
  31. Bo Na, Xue-Jing Zhang, Wei Shi,* Yi-Quan Zhang, Bing-Wu Wang,* Chen Gao, Song Gao, Peng Cheng,* Six-Coordinate Lanthanide Complexes: Slow Relaxation of Magnetization in the Dysprosium(III) Complex, Chem. Eur. J. 2014, 20, 15975-15980. 
  32. Wen-Bin Sun, Bing Yan, Yi-Quan Zhang, Bing-Wu Wang*, Zhe-Ming Wang, Jun-Hua Jia, Song Gao*, The slow magnetic relaxation regulated by ligand conformation of a lanthanide single-ion magnet [Hex4N][Dy(DBM)4], Inorg. Chem. Front., 2014, 1, 503-509. 
  33. Yi-Quan Zhang, Cheng-Lin Luo, Bing-Wu Wang*, Song Gao*, Understanding the Magnetic Anisotropy in a Family of N23– Radical-Bridged Lanthanide Complexes: Density Functional Theory and Ab Initio Calculations, J. Phys. Chem. A, 2013, 117, 10873-10880. 
  34. Yuan-Yuan Zhu, Chang Cui, Yi-Quan Zhang, Jun-Hua Jia, Xiao Guo, Chen Gao, Kang Qian, Shang-Da Jiang, Bing-Wu Wang*, Zhe-Ming Wang, Song Gao*, Zero-field slow magnetic relaxation from single Co(II) ion: a transition metal single-molecule magnet with high anisotropy barrier, Chem. Sci., 2013, 4, 1802-1806. 
  35. Fen Yang, Qi Zhou, Yi-Quan Zhang, Guang Feng, Guanghua Li, Zhan Shi*,Bing-Wu Wang* and Shou-Hua Feng, Inspiration from old molecules: field-induced slow magnetic relaxation in three air-stable tetrahedral cobalt(II) compounds, Chem. Commun. 2013, 49, 5289-5291.  
  36. Yan-Hui Chi, Jing-Min Shi,* Hong-Nan Li, Wei Wei, Ethan Cottrill, Ning Pan, Hu Chen, Yuan Liang, Li Yu, Yi-Quan Zhang,Chao Hou,π–π Stacking, spin density and magnetic coupling strength,Dalton Trans., 2013, 42, 15559-15569.
  37. Yuan-Yuan Wang, Qing-Hua Liu, Wei Wei, Hua Du, Jing-Min Shi,* Yi-Quan Zhang, Synthesis, Crystal structure and magnetism of a one-dimensional MnII Chain with a single  1,3-azido as bridge ligand. J. Coord. Chem, 2013, 66(2), 254-260. 
  38. Qing Li, Qing-Hua Liu, Wei Wei, Yi-Quan Zhang, Shu-Lian Liu, Jing-Min Shi,* Intramolecular and Intermolecular Magnetic Coupling Mechanism of a Dinuclear Copper(II) Complex. Zeitschrift Fur Anorganische Und Allgemeine Chemie, 2013, 639(1), 181-186. 
  39. Yan-Hui Chi, Wei Wei, Jing-Min Shi,* Yi-Quan Zhang, Shu-Lian Liu, Intermolecular interaction and magnetic coupling mechanism between adjacent mononuclear NiII complexes. J. Coord. Chem., 2012, 65(13), 2379-2390. 
  40. Yi-Quan Zhang* and Cheng-Lin Luo,Exploring the Sources of the Magnetic Anisotropy in a Family of Cyanide-Bridged Ni9Mo6 and Ni9W6 Systems: A Density Functional Theory Study, J. Phys. Chem. A, 2011, 115(26):7778-7784. 
  41. Yi-Quan Zhang* and Cheng-Lin Luo,Strong anisotropy barriers of two theoretically  modeled cyano-bridged magnets [(PY5Me2)4M4Re(CN)7]5+ (M = VII, NiII): DFT predictions, Polyhedron, 2011, 30(18):3228-3231. 
  42. Yan-Hui Chi, Li Yu, Jing-Min Shi,* Yi-Quan Zhang*, Tai-Qiu Hu, Gui-Qiu Zhang, Wei Shi, Peng Cheng, -  Stacking and ferromagnetic coupling mechanism on a binuclear Cu(II)complex. Dalton Trans., 2011, 40(7): 1453-1462.   
  43. Li Yu, Jing-Min Shi*, Yi-Quan Zhang*, Yu-Qing Wang, Ya-Nan Fan, Gui-Qiu Zhang, Wei Shi, Peng Cheng, -  Stacking and magnetic coupling mechanism on a mono-nuclear Mn(II) complex. J. Mol. Struct., 2011, 987(1-3):138-143.  
  44. Hong-Bo Zhou, Hui-Sheng Wang, Ying Chen, Yong-Lu Xu, Xiao-Jiao Song, You Song,* Yi-Quan Zhang* and Xiao-Zeng You, Synthesis, structure, magnetic properties and DFT calculations of two hydroxo-bridged complexes based on MnIII(Schiff-Bases). Dalton Trans., 2011, 40(22):5999-6006. 
  45. Yi-Quan Zhang* and Cheng-Lin Luo, Theoretical study of magnetostructural correlations in a family of triangular manganese(III) Complexes. Dalton Trans., 2009(29):5627-5636. 
  46. Yi-Quan Zhang* and Cheng-Lin Luo,Magnetic anisotropy in a family of experimentally synthesized and theoretically modeled M'6M8(CN24) systems. ChemPhysChem, 2009, 10(14):2496-2502.
  47. Yi-Quan Zhang* and Cheng-Lin Luo,On the Origin of the Magnetic Anisotropy in Cyanide-Bridged Co9M6 (M=MoV or WV) Systems: A DFT Study. Inorg. Chem., 2009, 48, 10486-10488.
  48. Yi-Quan Zhang* and Cheng-Lin Luo, Theoretical study of the exchange coupling substituting MoV with WV in four cyano-bridged M´9M6 (M´= MnII or NiII; M=MoV or WV) systems, Dalton Transactions, 2008, 2008(34):4575-4584.
  49. Yi-Quan Zhang* and Cheng-Lin Luo, Density functional theory studies of the magnetostructural correlations in the cyano-bridged Mo2Ni and Mo2Ni3 systems, Eur. J. Inorg. Chem., 2008, 2008(13):2199-2206.
  50. Yi-Quan Zhang* and Cheng-Lin Luo, A Theoretical study of the nearest Cu···Cu antiferromagnetic exchange coupling interactions in [LaCu6] and [YCu6], Eur. J. Inorg. Chem., 2007, 2007(9):1261-1267.
  51. Yi-Quan Zhang* and Cheng-Lin Luo, Magnetostructural correlations in the cyano-Bridged CrNi, Cr2Ni and CrNi6 complexes: density functional theory calculations, J. Mater. Chem., 2006, 16(48):4657-4664.
  52. Yi-Quan Zhang* and Cheng-Lin Luo, Theoretical Study of the Relationship Between the Nearest-Neighbor Exchange Coupling Interactions and the Number of Peripheral Complexes in the Cyano-Bridged, J. Phys. Chem. A, 2006, 110(15): 5096-5101.
  53. Yi-Quan Zhang* and Cheng-Lin Luo, Relationship between the nearest-neighbor exchange coupling constants and the number of exchange interactions in the cyano-bridged MnMo6(CN)18 cluster: density functional theory calculations, Eur. J. Inorg. Chem., 2006, 2006(11):2292-2298.
  54. Yi-Quan Zhang* and Cheng-Lin Luo, Theoretical Study of the Magnetic Exchange Coupling Behavior Substituting Cr(III) with Mo(III) in Cyano-Bridged Transition Metal Complexes, Inter. J. Quant. Chem., 2006, 106(7):1551-1560.
  55. Yi-Quan Zhang*, Cheng-Lin Luo and Zhi Yu, Magnetic exchange interactions in cyano-Bridged Mo(III)  binuclear complexes: broken-symmetry and density functional theory calculations. Inter. J. Quant. Chem., 2005, 102(2):165-173.
  56. Yi-Quan Zhang*, Cheng-Lin Luo and Zhi Yu, Exchange coupling behavior of cyano-bridged binuclear Fe(III)-Ni(II) complexes: a density functional theory combined with broken-symmetry. New J. Chem., 2005, 29(10):1285-1290.
  57. Yi-Quan Zhang*, Cheng-Lin Luo and Zhi Yu, Magnetic coupling constants and spin density distributions for cyano-bridged Gd(III)-Fe(III) and Gd(III)-Cr(III) compounds: broken-symmetry and density functional theory calculations. Inter. J. Moder. Phys. B, 2005, 19(15-17):2538-2543.

Research Projects

  1. National Natural Science Foundation of China, 10704041, 2008/01-2010/12, Project host 
  2. China Postdoctoral Science Foundation funded project, 2012M520104, 2012/09-2014/03, Project host
  3. Natural Science Foundation of Jiangsu Province of China, BK2011778, 2011/09-2014/12, Project host
  4. Natural Science Foundation of Jiangsu Province of China, BK20151542, Project host


  • Address: School of Physical Science and Technology, Nanjing Normal University, Nanjing 210023, P. R. China
  • Phone: 025-85891459
  • E-mail: