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
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通讯作者: 陈斌, bchen63@163.com

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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

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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