Citation: Luo Shuchang, Fan Guangding, Zheng Pengfei, Sun Xiaoyuan, Liu Hong, Liu Xiangyu. Family of Oxygen Bridged Dinuclear Gd^ⅢNi^Ⅱ Complexes: Theoretical Magneto-Structural Studies[J]. Chemistry, ;2018, 81(8): 698-704. shu

Family of Oxygen Bridged Dinuclear Gd^ⅢNi^Ⅱ Complexes: Theoretical Magneto-Structural Studies

1.
College of Chemical Engineering, Guizhou University of Engineering Science, Bijie 551700
2.
College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021

Received Date: 16 March 2018
Accepted Date: 22 May 2018

Figures(6)

The magnetic properties of dinuclear Gd^ⅢNi^Ⅱ complex[Ni(3-MeOsaltn)(MeOH) (ac)Gd(hfac)₂]were studied using DFT-BS by several DFT methods and basis sets. These calculations have been performed by incorporating relativistic effects via the Douglas-Kroll-Hess method (level Ⅱ). The calculated magnetic coupling constants using the B3LYP showed an excellent agreement with the experimental parameters, and could accurately describe the magnetic properties of dinuclear Gd^ⅢNi^Ⅱ complexes. The analysis of magnetic orbitals and the spin density showed that the spin delocalization is from Ni^Ⅱ and spin polarization is from Gd^Ⅲ, magnetic orbitals principal constituents are 4f_xyz and 4f_z²x of Gd, 3d_z² and 3d_x²-y² of Ni and 2p_z of the oxygen bridge (phenolato and acetato). With the increase of Gd-O-Ni bond angle, the square deviation of the paramagnetic center HS state and the BS state spin density and the contribution of antiferromagnetic interaction decrease, but the magnetic coupling constant of the complex increases.
- Dinuclear Gd^ⅢNi^Ⅱ complexes,
- Oxygen bridged,
- Magneto-structural correlations,
- DFT-BS,
- Magnetic coupling constant
1. [1]
  N K Dutt, K Nag. Inorg. Nucl. Chem., 1968, 30(10):2493~2499.
2. [2]
  Q W Xie, S Q Wu, C M Liu et al. Dalton Transac., 2013, 42(31):11227~11223.
3. [3]
  J P Costes, L Vendier. Eur. J. Inorg. Chem., 2010, (18):2768~2773.
4. [4]
  N Ahmed, C Das, S Vaidya et al. Chem. Eur. J., 2014, 20(44):14235~14239.
5. [5]
  A Upadhyay, N Komatireddy, A Ghirri et al. Dalton Transac., 2013, 43(1):259~266.
6. [6]
  M Towatari, K Nishi, T Fujinami et al. Inorg. Chem., 2013, 52(10):6160~6178.
7. [7]
  L Jiang, Y Liu, X Liu et al. Dalton Transac., 2017, 46(37):12558~12573.
8. [8]
  V Vieru, T D Pasatoiu, L Ungur et al. Inorg. Chem., 2016, 55(23):12158~12171.
9. [9]
  M X Yao, Z X Zhu, X Y Lu et al. Dalton Transac., 2016, 45(26):10689~10695.
10. [10]
  T Gupta, M F Beg, G Rajaraman. Inorg. Chem., 2016, 55(21):11201~11215.
11. [11]
  M Maity, M C Majee, S Kundu et al. Inorg. Chem., 2015, 54(20):9715~9726.
12. [12]
  P E Moreno, N F Chilton, F Tuna et al. Inorg. Chem., 2015, 54(12):5930~5941.
13. [13]
  A A Patrascu, S Calancea, M Briganti et al. Chem. Commun., 2017, 53(48):6504~6507.
14. [14]
  W K Dong, J C Ma, Y J Dong et al. Polyhedron, 2016, 115:228~235.
15. [15]
  L X Zhou, J Q Xu, Y Q Zheng et al. J. Coord. Chem., 2017, 70(19):1~26.
16. [16]
  J P Costes, F Dahan, A Dupuis et al. Inorg. Chem., 1997, 36(16):3429~3433.
17. [17]
  O Roubeau, G Lorusso, S J Teat et al. Dalton Transac., 2014, 43(30):11502-11509.
18. [18]
  E Colacio, J Ruiz, A J Mota et al. Inorg. Chem., 2012, 51(10):5857~5868.
19. [19]
  Q Y Chen, Q H Luo, L M Zheng et al. Inorg. Chem., 2002, 41(3):605~609.
20. [20]
  T D Pasatoiu, J P Sutter, A M Madalan et al. Inorg. Chem., 2011, 50(13):5890~5898.
21. [21]
  S K Singh, N K Tibrewal, G Rajaraman. Dalton Transac., 2011, 40(41):10897~10906.
22. [22]
  J Paulovič, F Cimpoesu, M Ferbinteanu et al. J. Am. Chem. Soc., 2004, 126(10):3321~3331.
23. [23]
  X L Li, F Y Min, C Wang et al. Inorg. Chem., 2015, 54(9):4337~4344.
24. [24]
  E Cremades, S Gómez-coca, D Aravena et al. J. Am. Chem. Soc., 2012, 134(25):10532~10542.
25. [25]
  J P Costes, F Dahan, A Dupuis et al. Inorg. Chem. 1997, 36:4284~4286.
26. [26]
  S K Singh, T Rajeshkumar, V Chandrasekhar et al. Polyhedron, 2013, 66(1):81~86.
27. [27]
28. [28]
  F Neese. WIREs Comput. Mol. Sci., 2012, 2(1):73~78.
29. [29]
  F Neese. J. Phys. Chem. Solids, 2004, 65(4):781~785.
30. [30]
31. [31]
32. [32]
  W Humphrey, A Dalke, K Schulten. J. Molec. Graphics, 1996, 14(1):33~38.
33. [33]
  D A Pantazis, F Neese. J. Chem. Theory Comput., 2009, 5(9):2229~2238.
34. [34]
35. [35]
  J Y Bian, Y F Chang, J P Zhang. J. Phys. Chem. A, 2008, 112(14):3186~3191.
36. [36]
37. [37]
  F Yan, Z D Chen. J. Phys. Chem. A, 2000, 104(26):6295~6300.
38. [38]
  F Illas, R Caballol, O Castell et al. J. Phys. Chem. A, 1997, 101(42):7860~7866.
39. [39]
  E Ruiz, J Cano, S Alvarez et al. J. Comp. Chem., 1999, 20(13):1391~1400.
40. [40]
  T Cauchy, E Ruiz, S Alvarez. J. Am. Chem. Soc., 2006, 128(49):15722~15727.
41. [41]
  Y Q Zhang, C L Luo. Eur. J. Inorg. Chem., 2008(13):2199~2206.
1. [1]
  Jinfeng Chu , Yicheng Wang , Ji Qi , Yulin Liu , Yan Li , Lan Jin , Lei He , Yufei Song . Comprehensive Chemical Experiment Design: Convenient Preparation and Characterization of an Oxygen-Bridged Trinuclear Iron(III) Complex. University Chemistry, 2024, 39(7): 299-306. doi: 10.3866/PKU.DXHX202310105
2. [2]
  Linjie ZHU , Xufeng LIU . Electrocatalytic hydrogen evolution performance of tetra-iron complexes with bridging diphosphine ligands. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 321-328. doi: 10.11862/CJIC.20240207
3. [3]
  Yongpo Zhang , Xinfeng Li , Yafei Song , Mengyao Sun , Congcong Yin , Chunyan Gao , Jinzhong Zhao . Synthesis of Chlorine-Bridged Binuclear Cu(I) Complexes Based on Conjugation-Driven Cu(II) Oxidized Secondary Amines. University Chemistry, 2024, 39(5): 44-51. doi: 10.3866/PKU.DXHX202309092
4. [4]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
5. [5]
  Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
6. [6]
  Yuxin CHEN , Yanni LING , Yuqing YAO , Keyi WANG , Linna LI , Xin ZHANG , Qin WANG , Hongdao LI , Wenmin WANG . Construction, structures, and interaction with DNA of two Sm^Ⅲ₄ complexes. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1141-1150. doi: 10.11862/CJIC.20240258
7. [7]
  Tianqi Bai , Kun Huang , Fachen Liu , Ruochen Shi , Wencai Ren , Songfeng Pei , Peng Gao , Zhongfan Liu . Nanoscale Mechanism of Microstructure-Dependent Thermal Diffusivity in Thick Graphene Sheets. Acta Physico-Chimica Sinica, 2025, 41(3): 2404024-0. doi: 10.3866/PKU.WHXB202404024
8. [8]
  Xin Feng , Kexin Guo , Chunguang Jia , Bowen Liu , Suqin Ci , Junxiang Chen , Zhenhai Wen . Hydrogen Generation Coupling with High-Selectivity Electrocatalytic Glycerol Valorization into Formate in an Acid-Alkali Dual-Electrolyte Flow Electrolyzer. Acta Physico-Chimica Sinica, 2024, 40(5): 2303050-0. doi: 10.3866/PKU.WHXB202303050
9. [9]
  Xinting XIONG , Zhiqiang XIONG , Panlei XIAO , Xuliang NIE , Xiuying SONG , Xiuguang YI . Synthesis, crystal structures, Hirshfeld surface analysis, and antifungal activity of two complexes Na(Ⅰ)/Cd(Ⅱ) assembled by 5-bromo-2-hydroxybenzoic acid ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1661-1670. doi: 10.11862/CJIC.20240145
10. [10]
  Wang Wang , Yucheng Liu , Shengli Chen . Use of NiFe Layered Double Hydroxide as Electrocatalyst in Oxygen Evolution Reaction: Catalytic Mechanisms, Electrode Design, and Durability. Acta Physico-Chimica Sinica, 2024, 40(2): 2303059-0. doi: 10.3866/PKU.WHXB202303059
11. [11]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
12. [12]
  Ji Qi , Jianan Zhu , Yanxu Zhang , Jiahao Yang , Chunting Zhang . Visible Color Change of Copper (II) Complexes in Reversible SCSC Transformation: The Effect of Structure on Color. University Chemistry, 2024, 39(3): 43-57. doi: 10.3866/PKU.DXHX202307050
13. [13]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
14. [14]
  Zongfei YANG , Xiaosen ZHAO , Jing LI , Wenchang ZHUANG . Research advances in heteropolyoxoniobates. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 465-480. doi: 10.11862/CJIC.20230306
15. [15]
  Huafeng SHI . Construction of MnCoNi layered double hydroxide@Co-Ni-S amorphous hollow polyhedron composite with excellent electrocatalytic oxygen evolution performance. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1380-1386. doi: 10.11862/CJIC.20240378
16. [16]
  Yuanpei ZHANG , Jiahong WANG , Jinming HUANG , Zhi HU . Preparation of magnetic mesoporous carbon loaded nano zero-valent iron for removal of Cr(Ⅲ) organic complexes from high-salt wastewater. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1731-1742. doi: 10.11862/CJIC.20240077
17. [17]
  Shiyi WANG , Chaolong CHEN , Xiangjian KONG , Lansun ZHENG , Lasheng LONG . Polynuclear lanthanide compound [Ce₄^ⅢCe₆^Ⅳ(μ₃-O)₄(μ₄-O)₄(acac)₁₄(CH₃O)₆]·2CH₃OH for the hydroboration of amides to amine. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 88-96. doi: 10.11862/CJIC.20240342
18. [18]
  Yahui HAN , Jinjin ZHAO , Ning REN , Jianjun ZHANG . Synthesis, crystal structure, thermal decomposition mechanism, and fluorescence properties of benzoic acid and 4-hydroxy-2, 2′: 6′, 2″-terpyridine lanthanide complexes. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 969-982. doi: 10.11862/CJIC.20240395
19. [19]
  Keweiyang Zhang , Zihan Fan , Liyuan Xiao , Haitao Long , Jing Jing . Unveiling Crystal Field Theory: Preparation, Characterization, and Performance Assessment of Nickel Macrocyclic Complexes. University Chemistry, 2024, 39(5): 163-171. doi: 10.3866/PKU.DXHX202310084
20. [20]
  Weicheng Feng , Jingcheng Yu , Yilan Yang , Yige Guo , Geng Zou , Xiaoju Liu , Zhou Chen , Kun Dong , Yuefeng Song , Guoxiong Wang , Xinhe Bao . Regulating the High Entropy Component of Double Perovskite for High-Temperature Oxygen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(6): 2306013-0. doi: 10.3866/PKU.WHXB202306013

Get Citation

PDF

XML

Metrics

PDF Downloads(12)
Abstract views(932)
HTML views(127)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Family of Oxygen Bridged Dinuclear GdⅢNiⅡ Complexes: Theoretical Magneto-Structural Studies

Metrics

通讯作者: 陈斌, bchen63@163.com

Family of Oxygen Bridged Dinuclear Gd^ⅢNi^Ⅱ Complexes: Theoretical Magneto-Structural Studies