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以4-(1H-1,2,4-三氮唑)苯甲酸为配体,采用水热法合成了2种稀土配位聚合物[Tb(tbc3)(H2O)3]n(1)和{[Nd(tbc3)(H2O)3]·H2O}n(2)(Htbc=4-(1H-1,2,4-三氮唑)苯甲酸)。运用X-射线单晶衍射法对该配位聚合物进行了结构测定,并对其进行了元素分析、红外光谱、TG及荧光光谱表征。单晶结构表明,配位聚合物1为三斜晶系,空间群P1,配位聚合物2属于单斜晶系,空间群为P21/c。配位聚合物1和2均为一维链结构,均通过非共价键作用形成三维超分子构造。 相似文献
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The geometric configurations of binuclear Zinc(Ⅱ) complex Zn2[(n-Bu)2NCSS]4 and the ligand Na[(n-Bu)2 NCSS] have been optimized by B3LYP quantum chemical method. The electronic structures have been performed by density functional theory at B3LYP/6-31G* level. The electronic spectrums of the complex and ligand were calculated by ZINDO/S-CIS method. It is indicated from the calculation that: (1) The coordination effect of bridging ligand is bigger than that of chelating one, and the bridging ligands also translate more charge to Zn than the chelating one. (2) The calculated results about electronic spectrums are similarly to experimental measurement, and farther explain that absorption band at λ=267 nm of complex is assigned to two n → π* transitions :one arising from the bridging ligands and the another mainly arising from the chelating ligands;but absorption band at λ=236 nm of complex is assigned to π → π* transition which the electron mainly translates from the bridging ligands to the chelating ligands. (3) By consideration of delocalization and polar effects in coordination, the charge transfer from ligand to metal decreases the π-π and p-π conjugation effects in the chromophore group NCS2 and to increase the energy needed for the π → π* and n → π* transitions, and results in the absorption bands shifting towards the short wavelength direction. 相似文献
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Preparation,morphology, size quantization effect and photocatalytic properties of CdS Q-nanocrystals
Intercommunity of lots of molecules and perturbation of few molecules have been shown in bulk materials because the intermolecular force is very much smaller than that of intramolecules. So, macroscopic solid theories have been applied to investigating their properties. On the other hand, microscopic quantum mechanical theory (or molecular orbital theory) has enabled the study of single molecule. However, it becomes much more complicated to the study on the small-parti- cle species representin… 相似文献
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合成了3个二硫代氨基甲酸锌配合物[Zn_2(S_2CNBu_2~n)_4],[Zn(S_2CNBy_2) _2](2)和[Zn(S_2CNBy_2)_2Py] (3) (Bu~n = 正丁基,By=苄基,Py=吡啶)。测定 了它们的晶体结构,红外光谱和热稳定性。1为单斜晶系,空间群C2/c,晶胞参数 a=2.3329(3)nm, b=1.7090(2)nm, c=1.6115(2)nm. α=90 °β=127.560(10) °, γ=90 °.2为正交晶系,空间群Pbcn,晶胞参数a=1.62193(11)nm, b=1.90010(12) nm, c=0.93795(6)nm. α=90 °,β=90 °,γ=90 °.3为三斜晶系,空间群P-1, 晶胞参数a=0.86418(6)nm, b=1.31156(9)nm, c=1.66238(11)nm. α=106.398(1) °,β=92.633(1) °,γ=107.461(1) °.1为二聚体,属典型的荒氨酸金属配合物 结构类型。2为一单核匹配位化合物,而在荒氨酸金属配合物中(除Ln,Ac系外)该 结构类型非常少见。2中引入吡啶环得到3,3为一五配位化合物,吡啶环的引入说 明2的中心离子处于配位不饱和状态,这与以往报道相吻合。1的热稳定性质研究发 现其在251 ℃有升华现象,可作为MOCVD的前驱物。 相似文献