Citation: TONG Yi-Ping, ZHENG Xiao-Dan, LI Jia-Jia, LIN Yan-Wen, LUO Guo-Tian. A Tetradecanuclear Polyoxofluorovanadate Cluster Compound with 1-Methylimidazole Possessing Ring-like[V₁₀O₂₀] Ladder Core and Unusual Electronic Configuration: Synthesis, Structure and Theoretical Calculation[J]. Chinese Journal of Inorganic Chemistry, ;2019, 35(6): 1093-1100. doi: 10.11862/CJIC.2019.121 shu

A Tetradecanuclear Polyoxofluorovanadate Cluster Compound with 1-Methylimidazole Possessing Ring-like[V₁₀O₂₀] Ladder Core and Unusual Electronic Configuration: Synthesis, Structure and Theoretical Calculation

1.
School of Chemistry and Materials Engineering, Huizhou University, Huizhou, Guangdong 516007, China
2.
Center of Green Chemical Engineering and Functional Materials of Guangdong Provincial Universities, Huizhou, Guangdong 516007, China
3.
School of Life Science, Huizhou University, Huizhou, Guangdong 516007, China
4.
College of Chemistry and Life Science, Gannan Normal University, Ganzhou, Jiangxi 341000, China

Corresponding author: LUO Guo-Tian, typ2469@163.com
Received Date: 4 January 2019
Revised Date: 25 March 2019

Figures(3)

A rare tetradecanuclear polyoxofluorovanadate cluster with 1-methylimidazole (L), containing mixed-valence[V₁₄O₃₆F₂L₂]^6- anion, was synthesized and characterized crystallographically. The anion is composed of a special 0D cluster-like skeleton frame, i.e. the ring-shaped[V₁₀O₂₀] ladder, two grafted VO₅F and VO₃L fragments around the ladder. The density functional theory (DFT) and bond valence sum calculations indicate that the V ion in two grafted VO₅F fragments are +4 oxidation state, while other V ions are +5 oxidation state. The frontier orbital analysis shows that the[V₁₄O₃₆F₂L₂]^6- anion, should be chemically active in d orbital of grafted VO₅F fragments, while its 2e oxidation species, the[V₁₄O₃₆F₂L₂]^4- anion should be chemically active in the terminal V=O (d-p) π orbital of grafted VO₃L fragments. The 2e introduction from[V₁₄O₃₆F₂L₂]^4- to[V₁₄O₃₆F₂L₂]^6- anion leads to the increasing structural stability of the[V₁₀O₂₀] ladder, and at the same time the increasing chemical activity of the grafted VO₅F and VO₃L fragments, together with a great decrease of energy gap from 1.59 to 0.53 eV.
- polyoxofluorovanadate,
- DFT calculation,
- ladder-like,
- energy gap,
- molecular fragment,
- 1-methylimidazole
1. [1]
  Baker L C W, Glick D C. Chem. Rev., 1998, 98:3-50 doi: 10.1021/cr960392l
2. [2]
  Sessoli R, Tsai H L, Schake A R, et al. J. Am. Chem. Soc., 1993, 115:1804-1816 doi: 10.1021/ja00058a027
3. [3]
  Müler A, Peters F, Pope M T, et al. Chem. Rev., 1998, 98:239-272 doi: 10.1021/cr9603946
4. [4]
  Nishio M, Inami S, Katayama M, et al. Inorg. Chem., 2012, 51:784-793 doi: 10.1021/ic200638f
5. [5]
  Raghu C, Rudra I, Ramasesha S, et al. Phys. Rev. B, 2000, 62:9484-9493 doi: 10.1103/PhysRevB.62.9484
6. [6]
  HE Miao, JIAO Qing-Zhu, CHEN Xiang-Fei, et al. Chinese J. Inorg. Chem., 2015, 31(8):1590-1596
7. [7]
  GUO Jiu-Yu, ZHANG Zhi-Bin, YAN Da-Wei, et al. Chinese J. Inorg. Chem., 2011, 27(10):2100-2104
8. [8]
  Gatteschi D, Sessoli R. Angew. Chem. Int. Ed., 2003, 42:268-297 doi: 10.1002/anie.200390099
9. [9]
  Gouzerh P, Proust A. Chem. Rev., 1998, 98:77-112 doi: 10.1021/cr960393d
10. [10]
  Hagrman P J, Hagrman D, Zubieta J. Angew. Chem. Int. Ed., 1999, 38:2638-2803 doi: 10.1002/(ISSN)1521-3773
11. [11]
  Regnault N, Jolicoeur, Sessoli R, et al. Phys. Rev. B, 2002, 66:054409 doi: 10.1103/PhysRevB.66.054409
12. [12]
  Hegetschweiler K, Morgenstern B, Zubieta J, et al. Angew. Chem. Int. Ed., 2004, 43:3436-3439 doi: 10.1002/(ISSN)1521-3773
13. [13]
  Yang W, Lu C. Inorg. Chem., 2002, 41:5638-5640 doi: 10.1021/ic0257874
14. [14]
  Spandl J, Brüdgam I, Hartl H. Angew. Chem. Int. Ed., 2001, 40:4018-4020 doi: 10.1002/1521-3773(20011105)40:21<4018::AID-ANIE4018>3.0.CO;2-7
15. [15]
  Zhao Y, Zhu G, Liu W, et al. Chem. Commun., 1999:2219-2220
16. [16]
  Ninclaus C, Riou D, Férey G. Chem. Commun., 1997:851-852
17. [17]
  Shi Z, Zhang L, Zhu G, et al. Chem. Mater., 1999, 11:3565-3570 doi: 10.1021/cm990361h
18. [18]
  Tong Y P, Luo G T, Zhou W, et al. Inorg. Chem. Commun., 2010, 13:1281-1284 doi: 10.1016/j.inoche.2010.07.016
19. [19]
  Tong Y P, Luo G T, Jin Z, et al. Aust. J. Chem., 2011, 64:973-977 doi: 10.1071/CH10476
20. [20]
  Tong Y P, Liu H, Jin Z, et al. Monatsh. Chem., 2012, 143:1005-1010 doi: 10.1007/s00706-011-0702-4
21. [21]
  Blessing R H. Acta Crystallogr. Sect. A:Found. Crystallogr., 1995, A51:33-38
22. [22]
  Sheldrick G M. SHELXTL 6.10, Bruker Analytical Instru-mentation, Madison, Wisconsin, USA, 2000.
23. [23]
  Delley B. J. Phys. Chem. A, 2006, 110:13632-13639 doi: 10.1021/jp0653611
24. [24]
  Delley B. J. Phys.:Condens. Matter., 2010, 22:384208 doi: 10.1088/0953-8984/22/38/384208
25. [25]
  Delley B. J. Chem. Phys., 1990, 92:508-517 doi: 10.1063/1.458452
26. [26]
  Delley B. J. Chem. Phys., 2000, 113:7756-7764 doi: 10.1063/1.1316015
27. [27]
  Siddiqi Z A, Anjuli, Sharma P K, et al. J. Mol. Struct., 2012, 1029:86-91 doi: 10.1016/j.molstruc.2012.06.035
28. [28]
  Mestroni G, Alessio E, Santi A S, et al. Inorg. Chim. Acta, 1998, 273:62-71 doi: 10.1016/S0020-1693(97)05915-X
1. [1]
  Haibin Yang , Duowen Ma , Yang Li , Qinghe Zhao , Feng Pan , Shisheng Zheng , Zirui Lou . Mo doped Ru-based cluster to promote alkaline hydrogen evolution with ultra-low Ru loading. Chinese Journal of Structural Chemistry, 2023, 42(11): 100031-100031. doi: 10.1016/j.cjsc.2023.100031
2. [2]
  Jing Wang , Zhongliao Wang , Jinfeng Zhang , Kai Dai . Single-layer crystalline triazine-based organic framework photocatalysts with different linking groups for H2O2 production. Chinese Journal of Structural Chemistry, 2023, 42(12): 100202-100202. doi: 10.1016/j.cjsc.2023.100202
3. [3]
  Dan-Ying Xing , Xiao-Dan Zhao , Chuan-Shu He , Bo Lai . Kinetic study and DFT calculation on the tetracycline abatement by peracetic acid. Chinese Chemical Letters, 2024, 35(9): 109436-. doi: 10.1016/j.cclet.2023.109436
4. [4]
  He Yao , Wenhao Ji , Yi Feng , Chunbo Qian , Chengguang Yue , Yue Wang , Shouying Huang , Mei-Yan Wang , Xinbin Ma . Copper-catalyzed and biphosphine ligand controlled 3,4-boracarboxylation of 1,3-dienes with carbon dioxide. Chinese Chemical Letters, 2025, 36(4): 110076-. doi: 10.1016/j.cclet.2024.110076
5. [5]
  Jieyu Liu , Junze Zhang , Haigang Deng , Shuoao Wang , Xingxing Jiang , Li Wang , Changhong Wang . Understanding the activity origin of Pd-anchored single-atom alloy catalysts for NO-to-NH₃ conversion by DFT studies and machine learning. Chinese Chemical Letters, 2025, 36(12): 110656-. doi: 10.1016/j.cclet.2024.110656
6. [6]
  Linshan Peng , Qihang Peng , Tianxiang Jin , Zhirong Liu , Yong Qian . Highly efficient capture of thorium ion by citric acid-modified chitosan gels from aqueous solution. Chinese Chemical Letters, 2024, 35(5): 108891-. doi: 10.1016/j.cclet.2023.108891
7. [7]
  Ya-Nan Yang , Zi-Sheng Li , Sourav Mondal , Lei Qiao , Cui-Cui Wang , Wen-Juan Tian , Zhong-Ming Sun , John E. McGrady . Metal-metal bonds in Zintl clusters: Synthesis, structure and bonding in [Fe₂Sn₄Bi₈]^3– and [Cr₂Sb₁₂]^3–. Chinese Chemical Letters, 2024, 35(8): 109048-. doi: 10.1016/j.cclet.2023.109048
8. [8]
  Guangchang Yang , Shenglong Yang , Jinlian Yu , Yishun Xie , Chunlei Tan , Feiyan Lai , Qianqian Jin , Hongqiang Wang , Xiaohui Zhang . Regulating local chemical environment in O3-type layered sodium oxides by dual-site Mg²⁺/B³⁺ substitution achieves durable and high-rate cathode. Chinese Chemical Letters, 2024, 35(9): 109722-. doi: 10.1016/j.cclet.2024.109722
9. [9]
  Lian Sun , Honglei Wang , Ming Ma , Tingting Cao , Leilei Zhang , Xingui Zhou . Shape and composition evolution of Pt and Pt₃M nanocrystals under HCl chemical etching. Chinese Chemical Letters, 2024, 35(9): 109188-. doi: 10.1016/j.cclet.2023.109188
10. [10]
  Ruonan Yang , Jiajia Li , Dongmei Zhang , Xiuqi Zhang , Xia Li , Han Yu , Zhanhu Guo , Chuanxin Hou , Gang Lian , Feng Dang . Grain-refining Co_0.85Se@CNT cathode catalyst with promoted Li₂O₂ growth kinetics for lithium-oxygen batteries. Chinese Chemical Letters, 2024, 35(12): 109595-. doi: 10.1016/j.cclet.2024.109595
11. [11]
  Xiangyu Chen , Aihao Xu , Dong Wei , Fang Huang , Junjie Ma , Huibing He , Jing Xu . Atomic cerium-doped CuO_x catalysts for efficient electrocatalytic CO₂ reduction to CH₄. Chinese Chemical Letters, 2025, 36(1): 110175-. doi: 10.1016/j.cclet.2024.110175
12. [12]
  Yanan Zhou , Li Sheng , Lanlan Chen , Wenhua Zhang , Jinlong Yang . Axial coordinated iron-nitrogen-carbon as efficient electrocatalysts for hydrogen evolution and oxygen redox reactions. Chinese Chemical Letters, 2025, 36(1): 109588-. doi: 10.1016/j.cclet.2024.109588
13. [13]
  Yan Guo , Hongtao Bian , Le Yu , Jiani Ma , Yu Fang . Photochemical reaction mechanism of benzophenone protected guanosine at N7 position. Chinese Chemical Letters, 2025, 36(3): 109971-. doi: 10.1016/j.cclet.2024.109971
14. [14]
  Quan Xu , Ye-Qing Du , Pan-Pan Chen , Yili Sun , Ze-Nan Yang , Hui Zhang , Bencan Tang , Hong Wang , Jia Li , Yue-Wei Guo , Xu-Wen Li . Computation assisted chemical study of photo-induced late-stage skeleton transformation of marine natural products towards new scaffolds with biological functions. Chinese Chemical Letters, 2025, 36(5): 110141-. doi: 10.1016/j.cclet.2024.110141
15. [15]
  Xiaojuan Lv , Yuting Dong , Hongliang Huang , Dariusz W. Szczepanik , Naoki Aratani , Takahisa Ikeue , Feng Chen , Tao Zhang , Fengxian Qiu , Toshiharu Teranishi , Songlin Xue . Local aromatic ring cleaves the global aromatic ring in hexaphyrin(2.1.2.1.2.1). Chinese Chemical Letters, 2025, 36(7): 110435-. doi: 10.1016/j.cclet.2024.110435
16. [16]
  Zhongchao Zhou , Jian Song , Yinghao Xie , Yuqian Ma , Hong Hu , Hui Li , Lei Zhang , Charles H. Lawrie . DFT calculation for organic semiconductor-based gas sensors: Sensing mechanism, dynamic response and sensing materials. Chinese Chemical Letters, 2025, 36(6): 110906-. doi: 10.1016/j.cclet.2025.110906
17. [17]
  Qian Huang , Zhaowei Li , Jianing Zhao , Ao Yu . Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon. University Chemistry, 2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018
18. [18]
  Xiaorui Chen , Xuan Luo , Tongming Su , Xinling Xie , Liuyun Chen , Yuejing Bin , Zuzeng Qin , Hongbing Ji . Ga-doped Cu/γ-Al₂O₃ bifunctional interface sites promote the direct hydrogenation of CO₂ to DME. Acta Physico-Chimica Sinica, 2025, 41(10): 100126-0. doi: 10.1016/j.actphy.2025.100126
19. [19]
  Chunyan Yang , Qiuyu Rong , Fengyin Shi , Menghan Cao , Guie Li , Yanjun Xin , Wen Zhang , Guangshan Zhang . Rationally designed S-scheme heterojunction of BiOCl/g-C₃N₄ for photodegradation of sulfamerazine: Mechanism insights, degradation pathways and DFT calculation. Chinese Chemical Letters, 2024, 35(12): 109767-. doi: 10.1016/j.cclet.2024.109767
20. [20]
  Huanyu Liu , Gang Yu , Ruoyao Guo , Hao Qi , Jiayin Zheng , Tong Jin , Zifeng Zhao , Zuqiang Bian , Zhiwei Liu . Direct identification of energy transfer mechanism in Ce^Ⅲ-Mn^Ⅱ system by constructing molecular heteronuclear complexes. Chinese Chemical Letters, 2025, 36(2): 110296-. doi: 10.1016/j.cclet.2024.110296

Get Citation

PDF

XML

Metrics

PDF Downloads(1)
Abstract views(1740)
HTML views(162)

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

A Tetradecanuclear Polyoxofluorovanadate Cluster Compound with 1-Methylimidazole Possessing Ring-like[V10O20] Ladder Core and Unusual Electronic Configuration: Synthesis, Structure and Theoretical Calculation

Metrics

通讯作者: 陈斌, bchen63@163.com

A Tetradecanuclear Polyoxofluorovanadate Cluster Compound with 1-Methylimidazole Possessing Ring-like[V₁₀O₂₀] Ladder Core and Unusual Electronic Configuration: Synthesis, Structure and Theoretical Calculation