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SINGLE Mo_(n)Fe_(4-n)S_(4) (n=0, 1, 2) cubane-LIKE CLUSTERS: PREPARATION FROM COMBI-NATION OF DINUCLEAR COMPLEXES AND THE STRUCTUREOF [Mo_(2)Fe_(2)S_(4)(C_(4)H_(8)dtc)_(6)]·3.5C_(2)H_(2)Cl_(4)

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Science China Chemistry 1991年第9期34卷 1036-1046页

作者：刘秋田黄梁仁雷新建王舫陈冬玲卢嘉锡 Fujian Institute of Research on the Structure of Matter Academia Sinica and Fuzhou Laboratory of Structural Chemistry

Three types of unit combinations, FeS2Fe + FeS2Fe, FeS2Fe + MoS2Fe and MoS2Mo + MoS2Mo, lead to Fe4S4, MoFe3S4 and Mo2Fe2S4 cubane-like clusters, respectively. A new doubly bridged single cubane cluster [Mo2Fe2S4(C4H8... 详细信息

关键词： Fe-S cluster Mo-Fe-S cluster cubane clutter combination reaction unit conttruction.

SYNTHESIS, STRUCTURE AND ELECTROCHEMICAL STUDIES ON SINGLE MoFe_3S_4 AND WFe_3S_4 cubane-TYPE CLUSTER COMPOUNDS*

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Science China Chemistry 1990年第12期33卷 1446-1458页

作者：刘秋田雷新建黄梁仁陈文章赵琨陈冬铃刘汉钦卢嘉锡 Fujian Institute of Research on the Structure of Matter and Fuzhou Laboratory of Structural Chemistry Academia Sinica Fuzhou 350002 PRC

Single cubane-like clusters, MFe3S4（R2dtc）5 （M=Mo, R2=—（CH2）4—, Bz2; M=W, R2=Me2, —（CH2）4—; dtc=dialkyldithiocarbamate） were synthesized by assembly reaction of （NH4）2MS4 （M=Mo, W）, FeCl2 with R2dtcNa （or NH4） in DMF. The structure, IR, EPR and cyclic voltammogram are described and discussed. MoFe3S4（C4H8dtc）5 was also obtained from the conversion of linear cluster Fe（DMF）6[（FeCl2）2MoS4] in the presence of C4H8dtc NH4. Both clusters MoFe3S4（C4H8dtc）4·2C2H5CN and WFe3S4（C4H8dtc）5·2DMF crystallize in the monoclinic space group C2/c with a=12.544（2）, （Mo-cluster）, 12.533（4）（W-cluster）; b=20.478（4）, 20.121（6）; c=19.582（7）, 19.659（2）;β=102.82（2）, 102.96（3）°; and Z=4, 4. Their structures were refined to R=0.057 and 0.064 with use of 2690 and 2179 reflections （ι>3Q（I））, respectively. Many similarities in structure for Mo and W clusters indicate that both Mo and W play a very similar role in the clusters.

关键词： MoFe3S4 cubane cluster WFe3S4 cubane cluster MoFeS cluster heterometallie cluster heterometallic thiocubane

Structure design and property adjustment of new cage rich-nitrogen pentazolyltetraazacubanes as potential high energy density compounds

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Defence Technology（防务技术） 2020年第3期16卷 705-711页

作者： Qiong Wu Gao-jie Yan Ze-wu Zhang Wei-hua Zhu School of Materials Science and Engineering Nanjing Institute of Technology1 Hongjing RoadNanjing 211167China Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology 1 Hongjing RoadNanjing 211167China Institute for Computation in Molecular and Materials Science and Department of Chemistry Nanjing University of Science and TechnologyNanjing 210094China

In this study,based on two attractive energetic compounds pentazole(PZ) and tetraazacubane(TAC),a new family of high energy and high nitrogen compounds pentazolyltetraazacubanes were designed.Then,a different number of NH2 or NO2 groups were introduced into the system to further adjust the property.The structures,properties,and the structure-property relationship of designed molecules were investigated theoretically.The results showed that all nine designed compounds have extremely high heat of formation(HOF,1226-2734 kJ/mol),good density(1,73-1.88 g/cm3),high detonation velocity(8.30-9.35 km/s),high detonation pressure(29.8-39.7 GPa) and acceptable sensitivity(△V:41-87 A3).These properties could be effectively positive adjusted by replacing one or two PZ rings by NH2 or/and NO2 groups,especially for the energy and sensitivity performance,which were increased and decreased obviously,respectively.As a result,two designed pentazolyltetraazacubanes were predicted to have higher energy and lower sensitivity than the famous high energy compound in use 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane,while two others have better co mbination property than 1,3,5-Trinitro-1,3,5-triazacyclohexane.In all,four new pentazolyltetraazacubanes with good combination performance were successfully designed by combining PZ with TAC,and the further property adjustment strategy of introducing a suitable amount of NH2/NO2 groups into the system.This work may help develop new cage energetic compounds.

关键词： Pentazole cubane High-nitrogen High-energy HEDCs

Activity tuning of the [Co4O4] cubane water oxidation catalyst by the redox-innocent cations Ca2+ and Sr2+

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Activity tuning of the [Co4O4] cubane water oxidation cataly...

Syntheses of heterometallic V/Cu/S clusters and structural characterization of (Et_4N)_2[V_2Cu_2S_4(C_5H_(10)dtc)_2]

第十三届全国量子化学会议

作者： Su Xiaofang Zhu Bo Wu Caixia Yan Likai Su Zhongmin Faculty of Chemistry Northeast Normal University

In the photosynthesis of the plants, the importance of the redox-innocent cation Ca of the MnCaO oxygen evolving complex[1]in catalytic function has been proposed. In this work, we investigated the effect of the substitution of the redox-innocent cations Ca and Sr for the inactive site metal cation Co on the activity of the Co(II)-based cubane water oxidation catalyst [CoO][2] based on the "water-nucleophilic-attack" mechanism. The introduction of the Ca or Sr reduces the redox potential of studied complexes and thus boosts the photoinduced electron transfer. And the higher reactivity of the Co-oxo moiety for the intermediate S results in higher activity of complex[CoCaO] among three investigated complexes.

关键词： Redox-innocent cation cubane WOC

来源： cnki会议评论

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Science China Chemistry 1995年第12期38卷 1425-1433页

作者：刘秋田杨瑜黄梁仁吴达旭康北笙陈昌能邓玉恒卢嘉锡 Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences State Key Laboratory of Structure ChemistryFuzhou 350002 and State Key Laboratory of Coordination ChemistryNanjing 210008China

Three kinds of complexes,V2Cu2S4 cubane-like,VS4Cu4 planar and V3S7 triangular dusters areobtained from a reaction system composed of（NH4）3VS4,CuCl,R2dtcNa and PhSNa.A mechanism of theformation of the products is suggested.The title compound is structurally characterized,showing the metaloxidation states of V（IV）+Cu（I）.Also discussed are IR,UV-Vis and NMR spectra,and cyclic voltagrammetryfor the V2Cu2S4 clusters.

关键词： vanadium cluster copper cluster cubane cluster crystal structure.