Synthesis, Crystal Structure, Luminescence Property and DFT Calculations of a New Coordination Compound Containing 8-Aminoquinoline Ligand

A new luminescent compound, Zn（8-aminoql）2（SCN）2 （1, 8-aminoql = 8-amino quinoline）, has been synthesized and its structure was characterized by IR, elemental analysis and X-ray single-crystal diffraction. Compound 1 belongs to the orthorhombic system, space group Pbca with a = 8.503（2）, b = 14.427（4）, c = 31.922（8）A, V= 3916.0（18） A3, Z = 8, C20H16N6S2Zn, Mr = 469.88, Dc = 1.594 Mg/m3, μ = 1.488 mm-1, F（000） = 1920, T = 296（2） K, the final R = 0.0293 and wR = 0.0645 for all 2763 observed reflections （1 〉 2a（/））. Compound 1 displays a 3D supramolecular architecture formed by N-H--S hydrogen bonds and π...π aromatic packing interactions. Photoluminescence studies reveal that it displays obvious fluorescent emission band （λex = 320 nm） at 533 nm in the solid state at room temperature. The emission bands possess a broad asymmetric feature, which can be assigned to ligand-to-ligand charge transfer transitions based on DFT calculations.

A Zinc(Ⅱ) Coordination Polymer Based on a Polycarboxylate Ligand: Synthesis, Crystal Structure, Photoluminescence and Photocatalysis

A new zinc coordination polymer(CP) {[Zn1.5(ttb)0.5(phen)(H2O)]·2 H2O}n(1),(H6ttb = 3,4,5-tricarboxyl-(3',4',5'-tricarboxylazophenyl)benzene, phen = 1,10-phenanthroline), has been hydrothermally synthesized and structurally characterized by single-crystal X-ray determination, IR and thermogravimetric analysis(TGA). CP 1 crystallizes in the monoclinic system, space group C2/c with a = 12.402(3), b = 15.231(3), c = 22.233(4)A, β = 94.388(3)°, Zn1.5C21H16N3O9, Mr = 552.42, V = 4187.3(15) A^3, Dc = 1.753 g/cm^3, F(000) = 2240, μ = 1.795 mm^-1, S = 1.041, GOF = 1.041, Rint = 0.0169, 2.36°<θ<30.95°, and Z = 8. The final refinement gave R = 0.0340 and w R = 0.0927 for 5791 observed reflections with I > 2σ(I). The completely deprotonated(ttb)^6- ion in 1 adopts an octadentate coordination mode(μ8-η^2-η^1-η^1-η^1-η^1-η^2). Four of the carboxyl groups are coordinated with four zinc ions by monodentate, respectively. While the other two carboxyl groups are coordinated with four zinc ions by bidentate, respectively. So, CP 1 possesses a 3 D network structure cross-linked by(ttb)6-ion. The XRD, UV and photoluminescence properties of CP 1 were also studied. Remarkably, 1 exhibits photocatalytic activities for the degradation of dye(MO) under UV light irradiation and shows good stabilities towards UV-light photocatalysis.

Synthesis, Crystal Structure and Photoluminescence of a Blue-emitting Dinulear Copper Complex

A binuclear cuprous complex [Cu（μ-I）（NP）]2·CH2Cl2（1, NP = 1-（2-（diphenylphosphino）phenyl）-3,5-dimethylpyrazole） was synthesized and characterized by elemental analysis, NMR, UV-Vis and X-ray single-crystal structure analysis. It crystallizes in triclinic space group P1 with a = 9.2838（6）, b = 12.2672（7）, c = 12.4033（7） A, α = 114.941（6）, β = 108.707（5）, γ = 91.717（5）°, V = 1190.51（12） A3, Z = 1, Mr = 1178.58, Dc = 1.644 g/cm3, F（000） = 582, μ = 13.232 mm-1, GOOF = 1.016, the final R = 0.0384 and wR = 0.1015 for 4145 observed reflections with I 〉 2σ（I）. The Cu atoms in the complex are four-coordinated and adopt a distorted tetrahedral coordination geometry. In the solid state, the complex exhibits blue photoluminescence with a peak maximum of 468 nm, a decay time of 9 μs, and a photoluminescence quantum yield of 16.8% at room temperature, respectively. The studies of varied temperature emission spectra and decay behaviours of the complex indicate that the complex displays thermally activated delayed fluorescence（TADF） at room temperature. The results of experimental and DFT calculations suggest that the excited states in the solid state are of（M＋X＋L）LCT character.

Synthesis and Crystal Structure of Zinc Complex [Zn(bipy)_3][Zn(SCN)_4]

The hydrothermal reaction of thiocyanate, 2,2?-bipyridine and ZnII in basified aqueous solutions gave rise to complex [Zn(bipy)3][Zn(SCN)4] 1 (C34H24N10S4Zn2) which was characterized by X-ray diffraction analysis. Crystal data for 1: monoclinic, space group P21/n, Mr= 831.61, Z = 4, a = 15.920(3), b = 13.5201(17), c = 17.362(3) ?, β = 99.467(9)o, V = 3686.1(10) ?3, Dc = 1.499 g/cm3, μ = 1.568 mm-1, F(000) = 1688, R = 0.0586 and wR = 0.1354 for 5604 observed reflections (I > 2σ(I)). The photoluminescence spectrum for the title compound has also been studied.

Synthesis, Crystal Structures and Photoluminescence Properties of Two 2D Coordination Polymer Compounds with Drug Ligand Enoxacin

Two new 2D coordination polymers of [M（Enox）2]·C2H5OH （M=Zn, 1 and Co, 2; HEnox=1,4-dihydro- 1-ethyl-6-fluoro-4-oxo-7-piperazine-1,8-naphtyridine-3-carboxylic acid） were synthesized under hydrothermal conditions. The single crystal X-ray diffraction analyses showed that 1 and 2 are isostructural. The Zn（Ⅱ） in 1 and Co（Ⅱ） ions in 2 are six-coordinated in an octahedral environment with an equatorial plane composed of four oxygen atoms： two of them from the 4-oxo and the other two from 3-carboxylate of two coordinated Enox ligands, forming a stable six-membered chelating ring with the apical positions occupied by two N atoms of the piperazinyl rings. Thus, the molecules were self-assembled into a 2D neutral square grid with cavity dimensions of 1.3399 nm× 1.3399 nm for 1 and 1.3389 nm× 1.3389 nm for 2, respectively. Compound 1 emits strong blue fluorescence on irradiation by UV light in the solid state at room temperature.

Two Novel Zinc Compounds with in situ Formation of Dimethylamine Ligand

The investigation of the supramolecular interactions between the zinc chloride salts and the crown ether in tetrahydrofuran （THF） with the diffusion of in situ formed DMA （DMA = dimethylamine） ligand leads to two novel zinc-DMA compounds, [（H3O）·（18C-6）][ZnCl3（DMA）] 1 and [（HDMA）·（18C-6）][ZnCl3（DMA）] 2 （18C-6 = 18-crown-6）, whose emissions fall into the blue-emission field. Crystal data for compound 1： monoclinic, space group P21/c, a = 8.753（1）, b = 14.538（2）, c = 19.969（3）A, β = 110.121（7）°, V = 2386.2（5）A^3, T = 293（2） K, Z = 4, Mr = 500.14, Dc= 1.392 g/cm^3,μ = 1.395 mm^-1, F（000） = 1048, S = 1.006, R = 0.0611 and wR = 0.1755 for 3676 observed reflections with I 〉 2σ（I） and 235 parameters. For 2： triclinic, space group P1^-, a = 9.2672（4）, b = 11.8778（2）, c = 13.3846（1） A, a = 67.09（1）, β = 75.54（2）, ）,γ = 81.32（2）°, V = 1311.74（6） A^3, T = 293（2） K, Z = 2, Mr = 527.21, Dc = 1.335 g/cm^3,μ = 1.271 mm^-1, F（000） = 556, S = 1.006, R = 0.0393 and wR = 0.1034 for 3839 observed reflections with I〉 2σ（I）.

Synthesis and Crystal Structure of a New Zn(Ⅱ) Coordination Polymer Constructed by 1,2,4,5-Benzenetetracarboxylate

A new Zn（Ⅱ） coordination polymer [Zn3（btec）（OH）2（H2O）2]n （1, btec = 1,2,4,5- benzenetetracarboxylate） has been synthesized by hydrothermal reaction and its structure was determined by single-crystal X-ray diffraction analysis. The title compound crystallizes in mono- clinic, space group C2/c, with a = 19.580（3）, b = 5.0137（8）, c = 15.975（3）, β = 121.629（2）°, V = 1335.3（4）3, C10H8O12Zn3, Mr = 516.27, Z = 4, Dc = 2.568g/cm3, μ = 5.419 mm-1, F（000） = 1016, R = 0.0590 and Rw = 0.1279 for 1110 observed reflections （I 2σ（I））. X-ray analysis shows that the asymmetric unit of the title compound contains two crystallographically unique Zn（Ⅱ） atoms which are connected through the bridging carboxylate oxygen atoms of the btec ligands and μ2-bridging oxygen atoms of water molecules to generate an infinite one-dimensional chain. The adjacent chains are linked together through the benzene rings of the btec ligands to form a two-dimensional polymeric network. The adjacent two-dimensional layers are further connected together by the benzene rings of btec ligands to give the final three-dimensional structure. The benzene rings act as pillars between two layers.

Synthesis, Characterization and DFT Studies of Two Zinc(II) Complexes Based on 2-Isopropylimidazole

Two novel coordination compounds, [Zn(L)2(OOCH)2] (1) and [Zn(L)3(OCHO)](OCHO)]·H2O (2) (where L = 2-isopropylimidazole, C6H10N2) have been prepared by reaction of 2-isopropylimidazole with zinc(II) formate at room temperature using toluene as solvent. These compounds were characterized by elemental and thermal analyses, IR, 1HNMR and 13CNMR spectroscopies, single crystal X-ray diffraction and DFT studies. The Zn centers in 1 and 2 adopt pseudo-tetrahedral coordination geometries. Compound 1 crystallizes in the monoclinic system P2/c space group whereas compound 2 crystallizes in the P-1 space group of the triclinic crystal system. Several types of hydrogen intra-/intermolecular interactions are observed in these materials and extend into a two-dimensional leaf like network in 1 and a two-dimensional lattice of rectilinear pillars in 2. Compounds 1 and 2 were also optimized and their frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential, natural bond orbitals were investigated using density functional theory (DFT). In fact the induced structural differences from complex 1 to complex 2 led to the reduction of the frontier molecular orbital energy gap by 1.338 eV and a decrease of the chemical hardness by 0.669 eV.

Tuning the Photoluminescence of Zn(Ⅱ)Coordination Polymers by Changing the Coordinated Solvent

By using solvothermal method,two new Zn（Ⅱ） coordination polymers based on 2,5-furandicarboxylic acid（H2FDA） ligand,[Zn（FDA）（CH3OH）]n（1） and [Zn2（FDA）2（CH3CH2OH）2]n（2）,were synthesized and structurally characterized by single-crystal X-ray diffraction as well as elemental analysis and IR.Complexes 1 and 2 are isostructural coordination polymers with two-dimensional sheet structures bridged by the protonated carboxylates ligands.The 2D network can be rationalized as a 3-c net with Schl？fli symbol is 82·10.Although 1 and 2 are isostructural,the photoluminescent intensity of 2 is almost twice that of 1 due to the difference of coordinated solvents.

Construction and Photoluminescence Properties of Zn(Ⅱ)/Cd(Ⅱ) Complexes with 4-Amino-3,5-propyl-1,2,4-triazole Ligand

Reaction of ZnCI2 and 4-amino-3,5-propyl-1,2,4-triazole （dpatrz） or CdC12, NaN3 and dpatrz, in aqueous solution at room temperature yields two neutral clusters： a dinuclear complex [Zn2（dpatrz）2Ch] （I） and a linear trinuclear complex, [Cd3（dpatrz）4（N3）2Cl4] （II）. Both complexes have been characterized by X-ray single-crystal diffraction, powder XRD, IR, elemental analysis, TG and fluorescence analysis. Complex I crystallizes in orthorhombic, space group Pbca with a = 11.865（2）, b = 14.464（3）, c = 15.985（3） A, V= 2743.4（9） A3, Z = 4, C16H32NsCI4Zn2, Mr = 609.4, Dc = 1.475 g.cm3, p = 2.16 mm-1, F（000） = 1248, GOOF = 1.091, the final R = 0.0295 and wR = 0.0665 for 1999 observed reflections （I 〉 2a（/））. Complex Ⅱcrystallizes in monoclinic, space group P2/c with a = 11.408（2）, b = 15.211（3）, c = 18.152（6） A, fl = 123.75（2）°, V = 2619.1（1） A3, Z = 2, C32H64N22ClaCd3, Mr = 1236.05, Dc = 1.567 g.cm3, p = 1.46 mm-1, F（000） = 1244, GOOF = 1.042, the final R = 0.0444 and wR = 0.0913 for 3466 observed reflections （I 〉 2a（/））. The analysis of X-ray revealed that both structures lie about the inversion centers： complex I adopts two pl,2-triazole bridges linking two Zn（II） ions and II forms a linear trinuclear structure with four μ1,2-triazoles and two/μIA-N3 bridging modes. There are different coordinated geometries for three Cd（II） ions in Ⅱ： one is coordinated with an octahedral environment, and the other two are distorted tetragonal pyramids （r = 0.34）. The hydrogen bonds of C-H...C1 and N-H...C1 lead to the discretes into a 3D supramolecular network in both compounds. The thermal stabilities and photoluminescence behaviors of them were also studied.

Synthesis,Crystal Structure and Properties of a Zinc(Ⅱ) Complex Based on 5-(1H-Tetrazol-5-yl)isophthalic Acid Ligand

A novel polymeric zinc（II） complex {[Zn2（TIA）（H2O）3]·（NO3）}n（1, H3TIA = 5-（1H-tetrazol-5-yl）isophthalic acid） has been synthesized in mixed solvents under solvothermal conditions and characterized by elemental analysis, IR spectroscopy and X-ray single-crystal diffraction. Complex 1 crystallizes in orthorhombic, space group Cmcm with a = 10.4210（6）, b =23.3526（14）, c = 6.9214（4）A, V = 1684.37（17）A^3, Z = 4, C9H4N5O（10）Zn2, Mr = 472.91, Dc = 1.865g/cm^3, F（000） = 932, λ（MoK α） = 2.909 mm^-1, R = 0.0423 and wR = 0.1287. The complex has good thermal stability and excellent photoluminescent property.

Solvothermal Synthesis,Crystal Structure and Luminescent Property of a Two-dimensional Lead(Ⅱ) Compound：[Pb(bmzbc)2]n

A two-dimensional coordination polymer, [Pb（bmzbc）2]n（1）（Hbmzbc =4-benzimidazole-1-yl-benzoic acid）, has been synthesized by the solvothermal reaction of Pb（NO3）2 with Hbmzbc at 120 ℃ in ethanol solvent. Compound 1 has been characterized by single-crystal X-ray diffraction, powder X-ray diffraction, thermogravimetry analysis, and IR spectrum. Compound 1 crystallizes in the orthorhombic system, space group Pccn, with a = 12.5801（7）, b = 20.0795（11）, c = 9.1830（6） ？, V = 2319.6（2） A^3, Z = 4, C（28）H（18）N4O4Pb, Mr = 681.65, Dc = 1.952 g/cm^3, μ = 7.319 mm^-1, F（000） = 1312, the final R = 0.0336 and wR = 0.0965 for 1699 observed reflection with I 〉 2σ（I）. In 1, the bmzbc^– ligands bridge the Pb（Ⅱ） ions to generate a 2-D sheet with（4, 4） topology. The complex exhibits turquoise photoluminescent emission with a maximum at 480 nm upon excitation at 300 nm.

New luminescent cyclometalated iridium(Ⅲ) complexes containing fluorinated phenylisoquinoline-based ligands: Synthesis, structures,photophysical properties and DFT calculations

Two new fluorinated phenylisoquinoline-based iridium（Ⅲ） complexes,[Ir（f2piq）2（bipy）][PF6]（3a） and[Ir（fmpiq）2（bipy）][PF6]（3b）（f2piq = l-（2,4-difluorophenyl）isoquinoline,fmpiq = 1-（4-fluoro-2-methylphenyl）isoquinoline,bipy = 2,2＇-bipyridine）,have been synthesized and fully characterized.Single crystal X-ray diffraction study has been undertaken on complexes 3a and 3b,which show that each adopts the distorted octahedral coordination geometry with the cis-C,C＇ and trans-N,N＇ configuration.The photoluminescence spectra of 3a and 3b exhibit yellow and orange emission maxima at 584 and 600 nm,respectively.The frontier molecular orbital diagrams and the lowest-energy electronic transitions of 3a-3b have been calculated with density functional theory（DFT） and time-dependent DFT（TD-DFT）.The absorption and emission spectra of complex 3b is red-shifted relative to those of complex 3a,as a consequence of the nature of the methyl group.

Hydrothermal Synthesis,Crystal Structure and Fluorescence Spectrum Studies of a Novel Supramolecular Compound {[2-(2-Pyridyl)benzimidazoleH_2]_2·[BiCl_6]·Cl}

A novel supramolecular compound,{[2-（2-pyridyl）benzimidazoleH2]2·[BiCl6]·Cl},was synthesized by the hydrothermal reaction of o-phenylenediamine and α-pyridinecarboxylic acid with BiCl3 in 6.0 mol·L-1 HCl solution,and characterized by elemental analysis,IR,X-ray single-crystal diffraction and photoluminescence spectroscopy.The crystal （C24H22N6Cl7Bi,Mr= 851.61） belongs to the triclinic system,space group P1 with a =7.2887（18）,b =9.548（2）,c= 12.469（3）,α=85.306（4）,β=82.814（4）,γ=71.349（4）°,Z=1,V=814.9（3）3,Dc=1.735 g/cm3,μ（MoKα）=6.007 mm-1,F（000）=410,R=0.0307 and wR=0.0787.The bismuth ion and six chlorine ions construct a distorted octahedral configuration.The three-dimensional supramolecular network is built from electrostatic attractions,hydrogen bonds and π-π interaction between the BiCl6 anion,Cl anion and [2-（2-pyridyl）benzimidazoleH2] cation.The photoluminescence spectroscopy study shows that the title compound has a blue fluorescent emission at 450 nm in the solid state.

Synthesis,Crystal Structure and Photoluminescence of a TADF Dinuclear Cu(Ⅰ)Complex

A binuclear Cu(Ⅰ)complex[Cu(PCNP)(mepypz)]_(2)(BF_(4))_(2)(1,PCNP=2,6-bis(diphenylphosphine)-benzonitrile,mepypz=2-methyl-6-(1H-pyrazol-3-yl)-pyridine was synthesized from the reaction of Cu(CH_(3)CN)_(4)BF_(4),PCNP and mepypz in CH_(2)Cl_(2)at room temperature.The compound was characterized by NMR,UV-vis and X-ray single-crystal structure analysis.It crystallizes in monoclinic space group P2_(1/c)with a=14.0139(5),b=11.8149(3),c=27.1248(10)A,β=96.686(4)°,V=4460.6(3)A^(3),Z=2,M_(r)=1561.97,D_(c)=1.163 g/cm^(3),F(000)=1600.0,μ=1.774 mm^(–1),GOOF=1.071,the final R=0.0523 and_(w)R=0.1412 for 7919 observed reflections with I>2σ(I).The Cu atoms in the complex are four-coordinated and adopt a distorted tetrahedral coordination geometry.In the solid state,the complex exhibits yellowish-green emission with a peak wavelength of 546 nm,a lifetime of 390μs,and a quantum yield of 0.45 at room temperature.The temperature-dependent investigation of luminescent properties suggests that the complex emits thermally activated delayed fluorescence(TADF)at room temperature.

Effect of pH on Crystal Size and Photoluminescence Property of ZnO Nanoparticles Prepared by Chemical Precipitation Method

The effects of pH value on crystal size and optical property of zinc oxide nanoparticles prepared by chemical precipitation method were investigated.Prepared samples have been characterized by means of X-ray diffraction,scanning electron microscopy,ultraviolet-visible spectrometer and photoluminescence spectrometer.From X-ray diffraction profile,it is found that the particle size of sample increases from 13.8 to 33 nm when the pH value of the solution was increased from 6 to 13.Microstructural study also shows that the particle size increases with pH value.Hexagonal shape of the zinc oxide nanoparticle has been confirmed by the scanning electron microscopy image.The recorded ultraviolet-visible spectrum shows excitonic absorption peaks around 381 nm.The energy gap of the prepared samples has been determined from the ultraviolet-visible absorption spectrum,effective mass model equation and Tauc＇s relation.It was found that the energy gap of the prepared samples decreases with increase in pH value.The recorded blue shift confirmed the quantum confinement effect in the prepared zinc oxide samples.Photoluminescence spectrum infers that the increase in pH value shifts the ultraviolet-visible emission but not the violet and green emissions.

Synthesis,Crystal Structure and Photophysical Property of 4-(9-Oxoacridin-10(9H)-yl)Benzonitrile

A purely organic compound, 4-（9-oxoacridin-10（9 H）-yl） benzonitrile（1）, was synthesized and characterized by NMR, UV-Vis, high resolution mass spectrum, and X-ray single-crystal structure analysis. It crystallizes in monoclinic system, space group P21/c with a = 9.7420（2）, b = 10.4967（2）, c = 14.3896（3）A°, β = 104.755（2）°, V = 1422.94（5）, Z = 4, Mr = 296.32, Dc = 1.383 g/cm^3, F（000） = 616, μ = 0.690 mm^–1, GOOF = 1.035, the final R = 0.0370 and w R = 0.1010 for 2649 observed reflections with I 〉 2σ（I）. Compound 1 in tolune exhibits deep blue luminescence with maximum emission peaks at 403 and 419 nm, lifetimes of 3.8 ns and quantum yields of ф = 0.46 at room temperature. The experimental and computational results show that the emission of the compound originates from the acridinone moiety and has π-π＊ character.

Synthesis, Crystal Structure and Photoluminescent Property of Metal-Organic Frameworks with Mixed Carboxylate and Imidazole-Containing Ligands

Three new metal-organic frameworks （MOFs）, namely [Zn（tib）（PDC）] （1）, [Zn3（tib）2（CHDC）3]·8H20 （2） and [Zn3（tib）2（BTC）2]·4.95H20 （3） were synthesized by hydrothermal reactions of ZnC12 with 1,3,5-tris（l-imidazolyl）- benzene （tib） and different carboxylate ligands of 2,6-pyridinedicarboxylic acid （H2PDC）, 1,4-cyclohexanedicar- boxylic acid （H2CHDC） and 1,3,5-benzenetriacetic acid （H3BTC）, respectively. The complexes were characterized by 1R, thermogravimetric analysis, single crystal and powder X-ray diffractions. Complex 1 has a binuclear structure, in which one imidazole group of tib is free of coordination, while 2 has three-dimensional （3D） framework with the CHDC-Zn microcycles filled into the tib-Zn 3D net, and 3 is a 2-fold interpenetrating 3D framework with the interconnection of two one-dimensional （ID） chains formed by BTC-Zn and tib-Zn, respectively. The different structures of 1 3 are resulted from the distinct carboxylate ligands. In addition, complexes 1-3 show obvious emissions at room temperature in the solid state.

Construction of a New(4,8)-Connected Coordination Polymer Based on the Zinc Cluster:Structure,Topology,and Luminescence

The title complex, [Zn3（L）2（H2 O）2]n（1, H3 L = 5-（（3-formylphenoxy）methyl）isophthalic acid）, has been synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction, IR spectroscopy and thermogravimetric analysis. Compound 1 exhibits a 3D binodal（4,8）-connected net based on trinuclear [Zn3（COO）4] clusters with the topology symbol of（416·612）（44·62）2. It crystallizes in monoclinic system, space group P21/c, with a = 13.548（3）, b = 13.291（3）, c = 8.2750（1） ？, β = 97.08（3）°, V = 1478.7（6） ？3, Z = 2, Mr = 858.6 g/mol, Dc = 1.928 mg/m3, μ = 2.49 mm-1, F（000） = 864, GOOF = 1.12, the final R = 0.0457 and wR = 0.1329 for 4334 observed reflections with I 〉 2σ（I）. Additionally, the photoluminescent behaviours of 1 and H3 L have also been investigated in the solid state at room temperature.

Synthesis,Crystal Structure and Photophysical Property of 2-(9H-carbazol-9-yl)-3-(2-(2,4,5-tri-(9H-carbazol-9-yl)-3,6-dicyanophenoxy)phenoxy)dibenzo[b,e][1,4]dioxine-1,4-dicarbonitrile

A purely organic compound 2-（9 H-carbazol-9-yl）-3-（2-（2,4,5-tri-（9 H-carbazol-9-yl）-3,6-dicyanophenoxy）phenoxy）dibenzo[b,e][1,4]dioxine-1,4-dicarbonitrile, C76 H40 N8 O4, was synthesized and characterized by NMR, UV-Vis, photoluminescenceand X-ray single-crystal structure analysis. The compound crystallizes in monoclinic system, space group P21/n with a = 11.6537（3）, b = 34.9738（8）, c = 15.5053（3） ？, β =101.992（2）°, V = 6181.6（2）？3, Z = 4, Mr= 1129.18 g/mol, Dc =1.396 g/cm3, F（000） =2672, μ = 2.239 mm–1, GOOF = 1.019, the final R = 0.0577 and wR= 0.1559 for 11925 observed reflections with I 〉2σ（I）. The UV-vis absorption and fluorescence of the compound were discussed. The compound exhibitsyellow-green luminescence with maximum emission peak at 538 nm, and quantum yields of ф = 0.25 and 0.48 in air-equilibrated and degassed toluene at room temperature. Transient decay spectral studies show that compound 1 displays two component decay fashions with a short decay lifetime of 23 ns for the prompt fluoresce anda long decay lifetime of 3.8ms for thermally activated delayed fluorescence. In air-equilibrated toluene, only a short decay lifetime of 17 ns was observed.The experimental and computational results show thatthe emission of the compound originates from the CT excited states.