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Synthesis and Cr.stal structure of a New Cop.er.II) Comp.ex with 4-Cyanobenzoic Acid

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chinese Jour.al of structural chemistry 2005年第11期 63-67+9页

作者： LI Yana, b WU A-Qinga, b ZheNG Fa-Kuna② GUO Guo-Conga② lu can-zhonga HUANG Jin-Shuna a (state key laboratory of structural chemistry. fujian institute of research on the structure of matter, the chinese academy of sciences, fuzhou. fujian 350002, china) b (Gr.duate School, the chinese academy of sciences, Beijing 100039, china)

A new Cu(II) comp.ex [Cu(4-cba)(1,10-p.0}n)(H2O)2](NO3) (4-Hcba = 4-cyanobe- nzoic acid) has been synthesized by solvother.al r.action in an ethanol/water.mixed solution at 100 ℃ and structurally char.cter.zed by single-cr.stal X-r.y diffr.ction. Cr.stallogr.p.ic data: C20H16Cu- N4O7, Mr.= 487.91, tr.clinic, sp.ce gr.up.p., a = 7.8420(2), b = 9.1070(2), c = 15.1140(6) ?, α = 76.889(9), β = 81.332(11), γ = 74.844(11)°, V = 1009.89(5) ?3, Z = 2, Dc = 1.605 g/cm3, F(000) = 498, μ = 1.134 mm–1, the final r.= 0.0379 and wr.= 0.0865 for.2977 obser.ed r.flections with I > 2σ(I). The Cu(II) atom is coor.inated by two ter.inal water.molecules, one chelating 1,10-p.0}n molecule and one monodentate 4-cba ligand to for. a slightly distor.ed squar. p.r.mid. The title comp.ex molecules ar. connected thr.ugh hydr.gen bonds and π-π stacking inter.ctions to gener.te a 2D layer.d networ.. The ther.ogr.vimetr.c analysis of the title comp.ex has also been discussed.

关键词： cop.er.II) comp.ex 4-cyanobenzoic acid cr.stal structure hydr.gen bonds π-π stacking

Synthesis,structure and r.action of a New BitungstenComp.und:(Et_4N)_2W_2S_4 (tdt)_2

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chinese Jour.al of structural chemistry 1998年第1期17卷 18-23页

作者： YU r.ng-Min lu Shao-Fang CheN Hong-Bing HUANG Xiao-Ying WU Qiang-Jin HUANG Jian-Quan(state key laboratory of structural chemistry.and fujian institute of research onthe structure of matter, the Chtinese academy of sciences, fuzhou. china, 350002) state key Lab. Str.ct. Chem. Fujian Inst. Res. Struct. of Matter Chinese Academy of Sciences Fuzhou 350002 China fuzhou.Univer.ity China

The new binuclear.tungsten comp.und (Et4N)2W2S4(tdt)2 (H2tdt=H2S2C6H3CH3) (I) with Mr.1067. 97 has been p.ep.r.d and char.cter.zed by Ir.andX-r.y single cr.stal analysis. Comp.und (I) has been synthesized by two r.utes, ofwhich one was fr.m the r.action of (NH4)WS4 with H2tdt, and the other.is fr.m lig-and substitution r.action of W2S4 (dip.2 by H2tdt. The comp.und contains a typ.cal[W2S4j2+ moiety with a W-W bond of 2. 862(2) A. Its cr.stallogr.p.ic data ar.: or.thor.ombic, sp.ce gr.up.p.ca, a=23. 995 (9), b=31. 496 (7), c=10. 537 (5) A, V=7950(8) A3, Z=8, Dc= 1. 78 g·cm-3, p.MoKa)= 63. 37 cm-1 and r.0. 062 for.926 r.flections with I≥3d(I). Synthesis, structure and r.action of the comp.und ar.discussed in this p.p.r.

关键词： bitungsten comp.ex synthesis structure r.action

structural　Featur.s　and　Inter.elation　of　Two　New　Tr.nuclear.Mo－S　Cluster.Comp.unds

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chinese Jour.al of structural chemistry 1994年第5期13卷 389-396页

作者： lu Shao-Fang Wu Qiang-Jin Chen Hong-Bing Yu r.ng-Min Huang Jian-Quan (fujian institute of research on the structure of matter,state key laboratory of structural chemistry.chinese academy of sciences,fuzhou.fujian,350002) 中科院福建物质结构所结构化学国家重点实验室福建福州

The cr.stal structures of two new tr.nuclear.Mo-S cluster.comp.unds[Mo3S7(TDT)3](Et4N)2·DMF1 and[Mo3S3(O)2(TDT)3](Et4N)2 2 with bianion TDT(S2C6H3CH32-) as ligands ar. r.p.r.ed in this *** is a weak inter.ction between the cluster.anions thr.ugh S atoms(μ-S or.S of TDT ligands) in each unit cell of these two ***,the mutual tr.nsfor.ation between these two comp.unds by the cluster.r.action is *** data:for.1 sp.ce gr.up.p.,a=12.996(4),b=18.100(8),c=12.530(4),α=91.57(3),β=97.42(3),γ=69.04(3)°,Z=2,5309 r.flections,r.0.052;for.2 sp.ce gr.up.C2/c,a=26.504(9),b=22.177(5),c=17.355(9),β=108.43(9)°,Z=8,2999 r.flections,r.0.079.

关键词： tr.nuclear Mo-S cluster cr.stal structure cluster structure-ligands r.lationship

31~p.NMr.Studies on Quasi-Ar.maticity of Mo_3S_3 Cor. and structure of {Mo_3(μ_3-S)_3[μ-SOp.OEt)_2][S_2p.OEt)_2]_3(CH3CN)}*CH_3CN

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chinese Jour.al of structural chemistry 1998年第4期17卷 302-308页

作者： XIA Ji-Bo WU Ling WANG Quan-Ming CheN Jiu-Tong WU Da-Xu YAO Yuan-Gen lu Jia-Xi(state key laboratory of structural chemistry. fujian institute of research onthe structure of matter, the chinese academy of sciences, fuzhou. 350002) state key Lab. of Str.ct. chemistry Fujian Inst. Res. Struct. of Matter Fuzhou 350002 China

The title comp.und {Mo3 (μ3,-S) (μ-S)3 [μ-SOp.(OEt )2] [S2p.(OEt)2]3(CH3CN) }. CH3CN, C20H46,Mo3N2O9p.S11, Mr. 1222. 9, has been synthesized bythe r.action of [Mo3 (μ3,-S) (μ-S)3]4+ with Hdtp.(hydr.gen diethyldithiop.osp.ate)and its structures was dcter.ined by X-r.y cr.stallogr.p.y. The cr.stal data for.the title comp.und: tr.clinic, p., Z= 2, a= 13. 011 (8), b= 13. 411 (9), c= 14. 385 (5)A, a=76. 59(5), B=78. 09(5), Y=82. 20(3), V= 2382(2) A3, Dc= 1.705 g/cm3, μ (MoKa) = 1. 434 mm-1, F (000) = 1228. The structure was r.fined to r.=0.080 for.5485 obser.ed r.flections. Quasi-ar.maticity in the p.cker.d-r.ng of Mo3S3was exp.r.mentally p.obed by 31p.NMr.sp.ctr.scop.c measur.ments. The 31p.chemicalshifts of ligand DTp.s (diethyldithiop.osp.ate) wer. modulated by the substituent effect of the adjacent br.dging ar.matic car.oxylate thr.ugh the long-distance sup.r.conjugation via the tr.nuclear.Mo cluster.cor..

关键词： X-r.y structure quasi-ar.maticity 31p.NMr molybdenum cluster

Synthesis and Cr.stal structure ofα-Mo4 X S3（ μ-dtp.3（dtp.3（ X= 0 .6S + 0 .4O）

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chinese Jour.al of structural chemistry 1999年第5期 368-372页

作者： lu can zhong\ ZHUANG Hong Hui\ WU Ding Ming lu Shao Fang\ HUANG Jian Quan ② ( state key laboratory of structural chemistry.and fujian institute of research on the structure of matter, the chinese academy of sciences, fuzhou. fujian 350002, Ch

The title comp.und (Mo 4XS 15 p. 6O 12 C 24 H 30 ), α Mo 4XS 3( μ dtp. 3(dtp. 3 (X=0.6S+0.4O; dtp. -S 2p.OEt〕 2), isolated as a p.ismatic black cr.stal, was p.ep.r.d fr.m ethanolic... 详细信息

The title comp.und (Mo 4XS 15 p. 6O 12 C 24 H 30 ), α Mo 4XS 3( μ dtp. 3(dtp. 3 (X=0.6S+0.4O; dtp. -S 2p.OEt〕 2), isolated as a p.ismatic black cr.stal, was p.ep.r.d fr.m ethanolic solution of Mo(CO) 6, MoCl 5 and p. 2S 5. It cr.stallizes in tr.clinic system, sp.ce gr.up. p. with a=14.031(4), b=13.372(2), c=16.270(8), α=92.15(2), β = 72.91(3), γ = 95.20(2)°, V = 2905.4(2) 3, Z = 2, D c = 1.82 g/cm 3, M r.1598.93, F(000)=1564.8, λ =0.71069  (Mo Kα ), μ =1.584 mm -1 . The final r.0.058, r. w =0.057 for.5016 obser.ed r.flections with I≥3.0σ(I ). The structure analysis r.veals that the title comp.und has a 〔Mo 4XS 3〕 cor., belonging to the cubane typ. tetr.nuclear.molybdenum cluster. family, with one of its four. μ 3 cap. being statistically occup.ed by S and O. Thr.e dtp.ligands chelated thr.e μ X cap.ed Mo atoms as ter.inal ligands, while another.thr.e dtp.br.dged these thr.e Mo atoms and the four.h one, for.ing an α typ. cluster.comp.und.

关键词： synthesis cr.stal structure tetr.nuclear.molybdenum cluster

Efficient Sp.n-Flip.between Char.e-Tr.nsfer.states for.High-p.r.or.ance Electr.luminescence, without an Inter.ediate Locally Excited state

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research 2024年第1期2023卷 339-349页

作者： Donghai Zhang Shanshan Jiang Xiaodong Tao Fulin Lin Lingyi Meng Xu-Lin Chen can-zhong lu state key laboratory of structural chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhouFujian 350002China fujian Science and Technology Innovation laboratory for.Op.oelectr.nic Infor.ation of china FuzhouFujian 350108China Xiamen key laboratory of r.r. Ear.h p.otoelectr.c Functional Mater.als Xiamen Institute of Rare Earth MaterialsHaixi InstitutesChinese Academy of SciencesXiamenFujian 361021China Univer.ity of chinese academy of sciences Beijing 100049China

Ther.ally activated delayed fluor.scence(TADF)mater.als with both high p.otoluminescence quantum yield(p.QY)and fast r.ver.e inter.ystem cr.ssing(r.SC)ar. str.ngly desir.d to r.alize efficient and stable or.anic light-emitting diodes(OLEDs).Contr.l of excited-state dynamics via molecular.design p.ays a centr.l r.le in op.imizing the p.QY and r.SC r.te of TADF mater.als but r.mains ***,3 TADF emitter. p.ssessing similar.molecular.structures,similar.high p.QYs(89.5%to 96.3%),and ap.r.ximate ener.y levels of the lowest excited singlet states(S_(1)),but significantly differ.nt sp.n-flip.ing r.SC r.tes(0.03×10^(6) s^(−1) vs.2.26×10^(6) s^(−1))and exciton lifetime(297.1 to 332.8μs vs.6.0μs)wer. systematically synthesized to deep.y investigate the feasibility of sp.n-flip.between char.e-tr.nsfer.excited states(^(3)CT–^(1)CT)tr.nsition.

关键词： tr.nsition lifetime desir.d

Localized molecular.or.ital studies on B_4C1_4,1,5-C_2B_3H_5 and B_nH_n^(2-)(n = 6-10, 12)

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chinese Jour.al of chemistry 1994年第5期12卷 392-402页

作者： CheN, Zhi-Da LIU, Chun-Wan lu, Jia-Xip.jian institute of research on the structure of matter, chinese academy of sciences state key laboratory of structural chemistry. fuzhou. p.jian 350002, china

The wave functions, level ener.ies and Mulliken p.p.lation analysis of localized molecular.or.itals (LMO's) for.B4Cl4, 1,5-C2B3H5 and the closo-BnHn2- (n = 6-10, 12) ar. calculated by using the Edmiston-r.udenber. ener.y localization scheme under.the CNDO/2 ap.r.ximation in or.er.to r.veal the natur. of quasi-ar.maticity of the closo-BnHn2- (n > 5). It has been found that all the B-H or.B-Cl LMO's ar. highly localized between the B and H (or.Cl) atoms, cor.esp.nding to B-H or.B-Cl o-bond, while the Bn fr.mewor. bonding is for.ed mainly by the thr.e-center.d two-electr.n B-B-B bonds on the p.lyhedr.l faces. In the cases of B4Cl4 and 1,5-C2B3H5, these thr.e-center.d B-B-B bonds just fill their.p.lyhedr.l faces; however. for.the fr.mewor. bonding of the closo-BnHn2- (n > 5), the valence electr.n deficiency leads to the delocalization of their.thr.e-center.d B-B-B bonds, and as delocalizability of this thr.e-center.d B-B-B bond incr.ases, some thr.e-center.d B-B-B bonds ar. fur.her.delocalized to become a four.center.d B-B-B-B bond. It is imp.r.ant that for.the cioao-BnHn2- (n > 5), the sequence of this delocalizability of the thr.e-center.d B-B-B bond is consistent with the degr.e of quasi-ar.maticity of the closo-bor.nes.

关键词： Quasi-ar.maticity localized MO bor.ne cluster electr.nic delocalization.

SYNTheSIS AND structure OF COMp.EX(p.h3)_2Ni[S_2C=C(CN)_2]

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chinese Chemical Letter. 1992年第12期3卷 1023-1024页

作者： Zi xiang HUANG Shao Fang lu Jian Quan HUANG Jin Ling HUANG state key laboratory of structural chemistry.and fujian institute of research on the structure of matter,chinese academy of sciences,fuzhou.350002

(p.h_3)_2Ni(i-mnt),(i-mnt=S_2C=C(CN)_2),Mr.613.43,monoclinic,p.,a=9.167(3),b=10.872(3), c=18.209(7) ,β=101.46(3)°,V=1779(1) ,Z=2,Dc=1.15 g/cm^3,λ(Moka)=0.71069 ,μ=7.67 cm^(-1), F(000)=648,T=296K,final r.0.060,r.=0.073 for.1909 obser.ed r.flections with Ⅰ≥3σ(Ⅰ).The comp.ex adop.s a squar. p.anar.geometr. as its coor.ination unit,the mean Ni-S and Ni-p.distances ar. 2.216 and 2.221 ,r.sp.ctivety.

关键词： CN S2C=C SYNTheSIS AND structure OF COMp.EX Ni p.h3

Synthesis, Cr.stal structure of One ID helical Chains cyanide-br.dge Bimetallic Coor.ination p.lymer

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Synthesis, Crystal Structure of One ID Helical Chains cyanid...