共查询到10条相似文献,搜索用时 117 毫秒
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N,N二 (N亚甲基 2吡咯烷酮 )丙氨酸是我们最近合成的一个新化合物(如图 1所示),经 X射线衍射实验测定了它的晶体结构,得到了其结构数据。实验结果表明它与稀土离子及其邻菲咯啉形成的配合物具有光致变色的性能。针对该柔性分子具有较复杂的三维构型结构, 为了更好地研究该化合物与金属离子的配位性能,我们基于量子化学 AM1方法的计算结果,从标题化合物分子的几何构型、能量特性、电荷布居、前线分子轨道特征等方面研究了该化合物的配位性能,并与实验进行了比较。 1计算方法 本文根据常见的键长键角数据作为初始化参数… 相似文献
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3,6-二(3-甲吡啶-2)-s-四嗪(DMPTZ,Ⅱ)和Ce(NO3)3.6H2O反应生成了一个新的配体L: N-(3-甲吡啶-2)-亚胺甲基-1-(3-甲吡啶-2)腙和一个新的单核配合物[Ce(L)(NO3)2(H2O)3].NO3 (Ⅲ). 用IR和X单晶衍射对化合物Ⅲ的单晶进行了分析. 该晶体属三斜晶系, 空间群为P-1, a = 7.133(4), b = 11.139(2), c = 14.572(3)Å, α= 102.13(2), β=99.81(3), γ=91.10(3), Z = 2, V = 1113.6(7) nm3, μ=2.123 mm-1, F(000)=630. 结果表明, 中心原子Ce3+具有十配位, 其中配体L是三齿配, 提供了三个配位N原子, 且Ce与三个配位N原子在同一平面; 在平面骨架的上方有三分子的H2O参与配位, 提供了三个配位O原子; 在下方有两个NO3-参与配位, NO3-是双齿配位, 提供了四个配位O原子, 且这四个O原子不在同一个平面上. 对DMPTZ在Ce(Ⅲ)的条件下的分解机理进行了简要的讨论. 相似文献
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N. D. Kushch A. V. Kazakova L. I. Buravov E. B. Yagubskii S. V. Simonov L. V. Zorina S. S. Khasanov R. P. Shibaeva J. Yamada M. Umemiya 《Russian Chemical Bulletin》2010,59(9):1729-1734
New radical cation salts based on 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP), viz., κ-(BDH-TTP)4CuCl4·(H2O)
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(1) and κ-(BDH-TTP)2[CuCl4]0.67· ·(H2O)0.33 (2), were synthesized and structurally characterized. Single crystals were prepared by the electrochemical oxidation of BDH-TTP
under galvanostatic conditions. The X-ray diffraction study showed that the salts have layered structures characterized by
the presence of κ-type BDH-TTP conducting layers. These layers alternate with the complex anions composed of [CuCl4]2− units and water molecules. Both salts exhibit the temperature dependence of the metallic conductivity down to 4.2 K. Spin-spin
antiferromagnetic correlations in the Cu2+ subsystem were observed in the crystals of 2. 相似文献
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Baranov V. V. Nelyubina Yu. V. Kravchenko A. N. Makhova N. N. 《Russian Chemical Bulletin》2010,59(7):1427-1432
Russian Chemical Bulletin - It was found for the first time that the reaction of N-(carboxyalkyl)ureas (ureido acids) with 4,5-dihydroxy-1,3-dimethyl-4,5-diphenylimidazolidin-2-one in methyl or... 相似文献
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Glen M. Fern Owen J. Curnow Heinrich Lang 《Journal of organometallic chemistry》2004,689(7):1139-1144
The synthesis of the bis(η5-indenyl)iron sandwich complexes (η5-1-SiMe3-C9H6)2Fe (3a), (η5-2-SiMe3-C9H6)2Fe (3b), [η5-1,2-(SiMe3)2C9H5]2Fe (4a) and [η5-1,3-(SiMe3)2C9H5]2Fe (4b), by the reaction of the appropriate lithium indenide salts [prepared from 1-SiMe3-C9H7 (2a), 2-SiMe3-C9H7 (2b), 1,2-(SiMe3)2C9H6 (2c) or 1,3-(SiMe3)2C9H6 (2d)] with ferrous chloride (1) in a 2:1 molar ratio is discussed. The solid-state structure of 4b was determined by single-crystal X-ray diffractometry. Complex 4b exists in a gauche conformation, showing that the indenyl ligands are sterically imposed by the bulk of the Me3Si substituents. The average Fe-C distance is 2.091(3) Å. Cyclovoltammetric studies indicate that 3 and 4 are redox-active with one-electron oxidations [E1/2=−270 to −360 mV versus Fc/Fc+, Fc=(η5-C5H5)2Fe]. 相似文献
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M. M. Vinogradov D. A. Loginov Z. A. Starikova P. V. Petrovskii J. Holub A. R. Kudinov 《Russian Chemical Bulletin》2010,59(11):2143-2146
Visible light irradiation of the benzene complex [(η-1-ButNH-1,7,9-C3B8H10)Fe(η-C6H6)]+ in the presence of the charge-compensated carborane anions [9-L-7,8-C2B9H10]− (L = SMe2, NMe3) affords ferracarboranes (η-1-ButNH-1,7,9-C3B8H10)Fe(η-9-L-7,8-C2B9H10). Their structures were established by X-ray diffraction analysis. 相似文献
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硝酸铈(Ⅲ)与二缩三乙二醇-二-(8’-喹啉)醚(L)的配合物[Ce(C_(24)H_(25)N_2O_4)(NO_3)_4]晶体属三斜晶系,PT空间群;α=9.579(3),b=12.548(2),c=13.801(2)A,α=106.36(1),β=86.12(2),γ=112.43(2)°,V=1469.58A~3;Z=2,D_6=1.99g/cm~3;R=0.019。在配合物的分子中Ce~(3+)与L的一个喹啉N原子三个醚氧原子和四个双齿配位NO_3中的八个氧原子配位,铈的配位数为12。分子中有一个氢离子与另一个喹啉N原子结合并与硝酸根的氧原子形成氢键,从而使配合物分子在能量上得到补偿。 相似文献