Synthesis,Crystal Structure,Thermal Behavior and Photoluminescence of a Novel Two-dimensional Cd(Ⅱ) Coordination Polymer

A new coordination polymer, [Cd2(bptc)(L)2(H2O)2]·5H2O(1, L = 2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline and H4 bptc = 3,3',4,4'-biphenyltetracarboxylic acid), has been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/n with a = 18.868(4), b = 7.2111(14), c = 19.464(4), β = 95.75(3)°, C54H31Cd2Cl2F2N8O15, Mr = 1365.57, V = 2635.0(9)3, Z = 2, Dc = 1.721 g/cm3, S = 1.034, μ(MoKα) = 0.995 mm–1, F(000) = 1358, R = 0.0501 and wR = 0.1076. In 1, each bptc anion bridges four Cd(II) atoms to form 2D layer structures, which are further extended by π-π stacking interactions into a 3D supramolecular architecture. The thermal behavior and luminescent properties of the compound have also been studied.     

Synthesis and Crystal Structure of Carvedilol

1INTRODUCTI0NCarvedilol,1-(4-carbazolyloxy)-3-[2-methoxyphenoxy)ethylaminoj-2-propanol,isanewgblockingandvasodilatingagent"'.IthadsynthesizedbyF.Wiedemannetalt23.Howeverthereportaboutcrystalstructureofcarvedilolhasnotbeenseen.Inthispaper,wediscussthecrystalstructureofthecarvedilolsynthe-sized[2ibythereacti0nof4-(2,3-ex0xypropoxy)-carbazoleand2-(2-methoxyphe-noxy)ethylamine.Sinceknowledgeofthemolecularandcrystalstructureofcarvedil0lwasconsideredusefulforunderstandingthemechanismoftheactio…     

Synthesis,Crystal Structure and Theoretical Calculation of [2-（2,6-Dioxacyclohexyl）-5-methoxylphenols]2

The title compound [2-（2,6-dioxacyclohexyl）-5-methoxylphenols]2 was synthesized by the reaction of 2-hydroxyl-3-methoxylbenzaldehyde and 1,3-propanediol in the presence of DMF-DMS adduct and characterized by IR spectrum, UV-Vis spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21 with a = 9.8967（10）, b = 8.2240（9）, c = 13.3654（14） A^°, β= 90.016（2）°, C11H14O4, Mr = 210.22, V = 1087.8（2）A^°3, Z = 4, Dc = 1.284 Mg/m^3, F（000） = 448,μ = 0.098 mm^-1, the final R = 0.0300 and wR = 0.0761 for 2070 observed reflections with I 〉 2σ（I）. The molecules are connected via intermolecular O-H…O hydrogen bonds into a 2D network structure. Moreover, theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed. The compound is a bis-molecule. The two molecules stay together and could not be separated. Two crystallographically independent molecules exist in an asymmetric unit. The bond lengths and bond angles of the two molecules are slightly different with each other.     

Synthesis and Crystal Structure of Glycin·3,5-Dihydroxybenzoic Acid

1 INTRODUCTION In the last two decades, the extended field of non-linear optical (NLO) applications (frequency conver-sion, optical parametric amplification and oscillationetc) has stimulated search for highly nonlinear opticalmaterials[1~3]. Especially, organic NLO materials arerapidly investigated due to their large nonlinear sus-ceptibility, inherent synthetic flexibility, high opticaldamage thresholds and intrinsic tailorability[4~6]. It isknown that the solution growth technique a…     

Synthesis, Crystal Structure, Thermal Behavior and Photoluminescent Property of Complex [Zn(L)(SO4)]·0.5H2O

Complex [Zn(L)(SO4)]·0.5H2O (L= 2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline) has been synthesized under hydrothermal conditions. The compound was characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. It crystallizes in monoclinic, space group P21 /n with a = 9.9916(7), b = 12.3834(9), c = 29.259(2) , β = 97.7720(10)°, V = 3587.0(4)3 , Z = 2, C76H41Cl4F4N16O9S2Zn2 , Mr = 1734.91, Dc = 1.606 g/cm 3 , F(000) = 1754, μ(MoKa) = 0.959 mm -1 , R = 0.0492 and wR = 0.1385. The asymmetric unit of 1 contains one Zn(II) atom, two L ligands, one sulfate anion and half a water molecule. Each Zn(II) atom is five-coordinated by four nitrogen atoms from two different L ligands and one sulfate oxygen atom in a tetragonal pyramidal coordination environment. The N-H···O hydrogen bonds link the discrete structure of 1 into a 2D supramolecular architecture. The photoluminescent property of 1 has also been studied in the solid state at room temperature.     

Synthesis and Crystal Structure of o-Methylisourea Hydrosulfate

l INTRODUCTION As an important and capital intermediate of chemi- cal engineering, medicine and pesticide, o-methyli- sourea today is mainly used to synthesize fluoracil antitumor drugs, pesticides and polyantibacterials. According to the applications and syntheses, o- methylisourea is usually prepared as its salts and es- ters, such as o-methylisourea hydrosulfate, o-me- thylisourea sulfate, o-methylisourea acetate, o-methy- lisourea formate, and so on, since o-methylisourea is unstable.…     

Preparation,Crystal Structure and Theoretical Calculation of N-（Pyrimidin-2-yl）-N＇-methoxycarbonyl-thiourea

The compound, N-（pyrimidin-2-yl）-N＇-methoxycarbonyl-thiourea, has been synthesized. The single crystal structure has been determined by an X-ray diffractometer. The crystal belongs to triclinic with space group P-1 and a=0.72152（4） nm, b=0.8056（4） nm, c=0.90772（5） nm, α= 105.141（4）°, β=94.588（4）°, γ= 115.415（4）°, F（000）= 220, the unit cell volume V=0.45704（4） nm^3, the molecule number in one unit cell Z=2, the absorption coefficient μ=0.333 mm^-1, the calculated density Dc= 1.542 g/cm^3. The theoretical investigation of the title compound was carried out with B3LYP/6-311G, HF/6-311G and MP2/6-311G methods, and the atomic charges and natural bond orbital analysis were also discussed.     

Synthesis and Crystal Structure of Isosteviol Derivatives

Isosteviol (ent-16-ketobeyeran-19-oic acid, I) is a tetracyclic diterpenoid with a beyerane skeleton obtained by acid hydrolysis of stevioside.1 Several tetracyclic diterpenoids, specially the kaurenes, have important biological activities. Recent studies on the microbial transformation of isosteviol have revealed that it is metabolized by Cunninghamella bainieri, Actinoplanes sp., Mucor recurvatus, and Cunninghamella blackesleeana to yield five new metabolites.2 The hydroxylation pattern of…     

Synthesis and Crystal Structure of Tetraimidazolium Dinicotinatooctamolybdate

1INTRODUCTIONPolyoxometallates(POM)areofgreatinterestnotonlyfortheirstructuralvarietybutalsotheirunexpectedproperties[1,2].Theseinorganicanionshavebeenwidelyinvestigatedasdiversascatalysis,biology,medicine,magnetochemistryandmaterialscience[3～7].Thestudiesonthecoordinatedpoly-oxometallateswithorganicligandsmighthelptounderstandtherolesofpolyoxometallatesoncatalysis.Todate,aseriesofoctamolybdateswhichcanbedescribedas[Mo8O26X2]2n－4(nisthenormalchargeofthecoordinatedbaseX)havebeenreport…     

Synthesis,Crystal Structure,Theoretical Calculation,and Photophysical Property of a New Cd(Ⅱ) Complex Based on N-heterocyclic Ligand and Isophthalic Acid

A new metal-organic coordination complex[Cd(imp)(m-bdc)]_n (1,ipm=5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methoxyphenol,m-bdc=isophthalic acid) has been synthesized by hydrothermal reaction and characterized by elemental analysis,thermogravimetric (TG) analysis,infrared spectrum (IR) and single-crystal X-ray diffraction.Complex 1 crystallizes in monoclinic,space group C2/c with a=15.373(5),b=16.719(5),c=19.406(6)A,β=106.995(5)°,V=4770(2)A³,C₂₈H₁₈Cd N₄O₆,M_r=618.86,D_c=1.724 g/cm³,μ(Mo Kα)=0.971 mm^–1,F(000)=2480,Z=8,the final R=0.0391 and w R=0.1044 for 4701 observed reflections (I>2σ(I)).Single-crystal X-ray diffraction reveals that 1 exhibits a one-dimensional (1D) double-chain architecture,and the H-bond intersections link the 1D double-chain architecture into a 2D layer structure.TG analysis shows clear courses of weight loss,which corresponds to the decomposition of different ligands.We also study the luminescent properties of complex 1.In addition,to elucidate the essential electronic characters of this complex,theoretical calculation analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.     

Synthesis and Crystal Structure of 2-Amino-I, 1-diferrocenylethanol

2-Amino-l,l-diferrocenylethanol 2 was prepared by reduction of trimethylsilylcyanohydrin ether of diferrocenyl ketone. The crystal structure of 2 was further defined by X-raydiffraction.     

Synthesis, Crystal Structure and Thermal Stability of Homopolytungstate Supporting Nickel(Ⅱ) Coordination Fragments

The organo-inorganic hybrid compound [ Ni(phen)3 ] [ ( H2W12O40 ) { Ni(phen)2H2O } { Ni(trien) } ]·2H2O was synthesized from Na2WO4·2H2O, NiSO4·6H2O, CH3COOK,triethylenetetramine and 1,10-phenanthroline in water by the hydrothernal reaction, and characterized by IR, X-ray single crystal diffraction, and TG-DTA analysis.This compound crystallized in the monoclinic system, space group P2 ( 1 )/n, with lattice constants: a = 1. 80998 (6) nm, b =2.36504(8) nm, c=2.29199(7) nm, β=110.2220(10)°, V=9.2065(5) nm, Z=4. Final R indices R1 =0.0532, wR2 =0.1295. The compound is decomposed at 593 ℃.     

Synthesis,Crystal Structure,Vibrational Spectroscopy,and Thermal Behavior of Y[B_2O_3（OH）]_3

The hydroxy yttrium hexaborate,Y[B2O3(OH)]3,has been synthesized under mild hydrothermal conditions at 458 K.The crystal structure was solved and refined from single-crystal X-ray diffraction.It adopts a trigonal space group R3c(No.161) with a = 8.3942(4),c = 20.6484(12) ,V = 1260.03(12) 3,YB6H3O12,Mr = 348.79,Z = 6,Dc = 2.758 g/cm3,F(000) = 1008,μ = 7.015 mm-1,R = 0.0321 and wR = 0.0772.Its crystal structure is made up of six-membered rings,alternating three-connected [BO3(OH)] tetrahedra and planar [BO3] trigonal groups,which are interconnected with each other by sharing their common oxygen corners to form a three-dimensional framework structure with six-membered ring channels that are occupied by the yttrium atoms and run along the c axis.FT-IR,Raman,and TG-DTA results are also presented.     

Synthesis, Crystal Structure and Thermal Stability of Homopolytungstate Supporting Nickel（Ⅱ） Coordination Fragments

The organo-inorganic hybrid compound [Ni(phen)3] [(H2W12O40){Ni(phen)2H2O} {Ni(trien)}]·2H2O was synthesized from Na2WO4·2H2O,NiSO4·6H2O,CH3COOK,triethylenetetramine and 1,10-phenanthroline in water by the hydrothermal reaction,and characterized by IR,X-ray single crystal diffraction,and TG-DTA analysis.This compound crystallized in the monoclinic system,space group P2(1)/n,with lattice constants:a=1.80998(6)nm,b=2.36504(8)nm,c=2.29199(7)nm,β=110.2220(10)°,V=9.2065(5)nm,Z=4.Final R indices R1=0.0532,wR2=0.1295.The compound is decomposed at 593 ℃.     

Synthesis and Crystal Structure of Salicylaldehyde-2,4-dinitrophenylhydrazone

Some phenylhydrazone derivatives have been shown to be potentially DNA-damaging and mutagenic agents.[1] In order to investigate the relationship of the biological activity and the molecular structure, a series of new phenylhydrazone derivatives have been synthesized and their structures have been determined in our laboratory.     

Synthesis and Crystal Structure of Nickel Complex of DSEN

1INTRoDUCTIoNTheSchiffbasesareofgreatimportanceincoordinationchemistryasligands.TransitionmetalcomplexespreparedfromsalicylaldehydeSchiffbasespossessbiologi-calactivities[1~33.Forexample,Mn,Fe,Co,Ni,ZnandMoionsinproteincarryoxygen,transmitelectronandstoreprotein.Furthermore,manyofthiskindofcomplexescanalsobeusedashomogeneouscatalysts['~5i.WehavereportedthatSchiffbasespreparedbysalicylaldehydeandtriazolehavecatalyticactivitiesforsyn-thesizingethylenecarbonatet6).Forfurtherstudiesoftheca…     

Synthesis and Crystal Structure of a Genistein-derived Compound

A genistein derivative, 5-hydroxy-3-（4-hydroxyphenyl）-7-（2-（piperidin- 1-yl）ethoxy）- 4H-chromen-4-one 3, was designed, prepared and structurally characterized by single-crystal X-ray diffraction. X-ray structure analysis reveals that 3 crystallizes in the orthorhombic system, space group Pbca, with a = 16.238（3）, b = 10.308（2）, c = 22.987（5）A, V = 3847.6（13）A3, Z = 8,μ= 0.093 mm^-1, Dc = 1.317 g/cm^3, F（000） = 1616, R = 0.0789 and wR = 0.1554 for 1463 observed reflections with I 〉 2σ（I）.