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A mercury coordination polymer [Hg3(TizT)2I6]n (Mr = 1921.72, TizT = 2,4,6- tri(imidazole-1-yl)-1,3,5-triazine) containing a 40-membered macrocycle which was constructed by four TizT ligands and four mercury(II) iodide molecules had been synthesized by the reaction of HgI2 with TizT. The complex was characterized by elemental analysis, FT-IR, 1H NMR spectra and X-ray crystallography. The crystal of the complex belongs to the monoclinic system and C2/c space group with a = 35.840(5), b = 8.169(5), c = 14.980(5) , β = 104.466(5)°, Z = 4, V = 4247(3) 3, Dc = 3.006 g·cm-3, μ = 15.223 mm-1, F(000) = 3384, Rint = 0.0504, wR = 0.0833 and constructs a chair-like conformation of cyclohexane one by one, which forms a 1-D polymer through the fashion of fused ring aromatic hydrocarbon. The hydrogen bonds and π-π interactions shape the 2-D network structure. The two compounds excited weak fluorescence. 相似文献
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以4'-(4-甲苯基)-2,2'∶6',2″-三联吡啶为电子受体(A)基元, 通过Wittig反应引入电子给体(D)基元, 合成了2个新的D-π-A型三联吡啶衍生物; 研究了其单、 双光子吸收荧光特性, 并通过量子化学计算从结构角度进行了解释. 目标产物的荧光量子产率(Ф)最高达到0.45, 双光子吸收截面(δ2)最大达406 GM. 相似文献
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两种新颖的咔唑乙酰化衍生物的合成、表征、光谱性质与量子化学研究 总被引:1,自引:0,他引:1
采用Friedel-Crafts亲电取代反应,合成了两种新颖的咔唑乙酰化衍生物[9-己基-3-乙酰基咔唑(3-acetyl-9-n-hexylcarbazole)(AHCZ)和9-己基-3,6-二乙酰基咔唑(3, 6-diacetyl-9-n-hexylcarbazole)(DHCZ)]。通过元素分析、红外光谱、核磁共振谱、有机质谱等方法进行了结构表征。测定了这两种衍生物的紫外-可见光谱,并与咔唑(CZ)及9-己基咔唑(HCZ)进行了比较。AHCZ和DHCZ的吸收强度比CZ和HCZ有明显增强,归因于AHCZ和DHCZ具有大的π共轭体系。采用密度泛函理论(density functional theory, DFT),在B3LYP/6-31G*水平上对两种化合物基态结构进行优化,用含时密度泛函理论(TDDFT)在相同水平上计算了AHCZ和DHCZ的电子吸收光谱,并比较了理论计算结果与实验值。 相似文献
4.
4-(咪唑-1-基)苯甲酸镉配合物的合成和晶体结构 总被引:2,自引:0,他引:2
在水热条件下,用4-(咪唑-1-基)苯甲酸和Cd(NO3)2·4H2O为原料,制备了一种三维超分子配合物[Cd(C10H7N2O2)2·(H2O)4]n,并经X射线衍射分析确定了其单晶结构.该晶体属于单斜晶系,P2/c空间群,晶胞参数n=1.2349(5)nm,b=1.1105(5)nm,c=0.8014(5)nm,β=96.482(5)°,V=1.0920(9)nm^2,Z=2.Dc=1.699g·cm^-3,F(000)=564,ωR=0.032.结果表明,在配合物的基本结构单元[CdL2(H2O)4]中,Cd(Ⅱ)离子处于变形八面体配位环境中,配体中的N原子参与配位,而羧基中的O原子完全用于形成氢键.配合物单元之间通过氢键相互连接,形成了无限延伸的三维超分子网状结构. 相似文献
5.
新型咔唑衍生物的合成及其晶体结构 总被引:1,自引:0,他引:1
通过9-乙基咔唑-3-甲醛与4-氨基-3,5-二甲基-1,2,4-三氮唑反应,合成了一种新型咔唑衍生物-- 9-乙基咔唑-3-甲醛缩4-氨基-3,5-二乙基-1,2,4-三氮唑(1),其结构经1H NMR, IR和X-射线单晶衍射表征.1属单斜晶系,P2(1)/n空间群,晶胞参数为:a=8.829(8)(A), b=9.863(10)(A), c=19.530(15)(A), β=101.65(5)°, V=1 666(3)(A)3, Dc=1.266 g·cm-3, Z=4, F(000)=672, μ=0.079 mm-1.最终偏离因子R1=0.075 6. 相似文献
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采用超快速激光光谱方法研究了含吡啶基团的四个联苯乙烯衍生物及两个杂环分子(A: 4,4’-二(2-(4-吡啶基)乙烯)联苯; B: 4,4’-二(2-(2-吡啶基)乙烯)联苯; C: 1-甲基-4-(2-(4’-(2-(4-吡啶基)乙烯基)-4-联苯)乙烯基)吡啶碘盐; D: 1-甲基-2-(2-(4’-(2-(2-吡啶基)乙烯基)-4-联苯)乙烯基)吡啶碘盐; E: 4-(2-(9-丁基-9氢-3-咔唑)乙烯基)-1-甲基吡啶碘盐; F: 4-(2-(9-丁基-9氢-3-咔唑)乙烯基)-1-甲基喹啉碘盐)的结构-性能关系. 实验结果显示双光子吸收截面最大的是分子E, 高达617.3 GM; 最小的是分子B, 为19.3 GM(1 GM=10-50 cm4·s·photon-1). 实验研究结果表明, 分子中吡啶基团的对称性及其离子化对分子双光子吸收截面起很重要的作用; 进一步用理论计算证实了以上实验结论并对其机制进行了分析讨论. 相似文献
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The cantaloupe-like particles of CeOHCO3 were synthesized in aqueous solution by using cetyltrimethylammonium bromide (CTAB) as soft template. Then, the bunchiness rods of CeO2 were obtained by calcining CeOHCO3 at 450 ℃. The results of thermogravimetric/differential thermal analysis reveal that an endothermic reaction with decomposition is involved in the transformation process from CeOHCO3 to CeO2. By scanning electron microscopy and X-ray diffraction analysis, it is found that the orthorhombic phase CeOHCO3 particles are constituted of short nanorods with diameters ranging from several tens nm to over 100 nm, and the cubic phase CeO2 rods are composed of small particles with diameter ca. 15 nm. From the results of UV-Vis absorption and photoluminescence analysis, it is found that the CeO2 possess abundant defects, and the band gaps of the CeO2 and CeOHCO3 are ca. 2.70 eV and 3.87 eV, respectively. 相似文献
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以N-乙基咔唑为原料,通过室温固相化学反应改进合成了2种双光子吸收材料(咔唑类衍生物2, 8-二[2'-(吡啶-4"-基)乙烯基]-5-乙基咔唑(L1),2, 8-二[2'-(吡啶-2"-基)乙烯基]-5-乙基咔唑(L2),其结构经1H NMR,IR和MS确证,利用Z-扫描技术,测试了其纳秒下的双光子吸收截面为6 210和5 590 GM (1 GM = 1 ´ 10 -50 cm 4 · s · photon -1 ),用820 nm的飞秒单脉冲激光作为写入激光对存储介质进行双光子光漂白,对其作为三维光存储材料作了初步的探索。 相似文献
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The one-dimensional chain self-assembled coordination polymer, [Cd(SCN)2(POM)2]n(where POM is 3-methyl-4-nitropyridine-N-oxide), was synthesized and characterized. The crystal data for the title coordination polymer: monoclinic, space group P21/c, a = 1.182 3(1) nm, b = 0.591 1(1) nm, c = 1.419 2(1) nm, β = 102.875(1)°, Z=2, μ = 1.391 mm-1, final R1 = 0.062 8, wR2 = 0.145 2. The coordination polymer exhibits a strong fluorescent emission band at ca. 518 nm. CCDC: 211506. 相似文献