共查询到19条相似文献,搜索用时 515 毫秒
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本实验用~1H-NMR法研究了中国生漆饱和漆酚冠醚化合物的结构与碱金属离子选择电极性能间的关系。研究结果表明,只有当饱和漆酚冠醚化合物实现全关环时才与碱金属离子有高的络合容量,且反式构型化合物的络合容量比顺式构型化合物大得多。 相似文献
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7-氮杂吲哚衍生物分子基态和激发态性质的理论研究 总被引:5,自引:0,他引:5
用从头算HF和密度泛函B3LYP方法对7-氮杂吲哚衍生物1,3-二(N-7-氮杂吲哚基)苯、1,3,5 三(N-7-氮杂吲哚基)苯和4,4′-二(N-7-氮杂吲哚基)联苯进行全优化, 计算分子的电离势IP和电子亲和势EA等相关能量, 并用ZINDO和TDDFT方法计算吸收光谱, 用CIS优化三种化合物分子的S1激发态结构, 并分析其能量与发射光谱的关系, 计算溶剂中分子的吸收和发射光谱, 并与实验结果对照. 计算结果表明, 从7-氮杂吲哚到上述三种衍生物依次愈来愈容易接受空穴, 吸收和发射光谱红移. 相似文献
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ZHANG Gai LIANG Yong-Qing ZHANG Rong-Lan ZHANG Wei-Hai ZHAO Jian-She GUO Zhi-An 《结构化学》2005,24(7):783-789
A new quinazolinone compound 2,3-dihydro-2-(2-hydroxyphenyl)-3-phenylquinazolin-4(IH)-one 3 ([C2oH16O2N2]-C2H5OH, Mr = 362.42) and compound 2-(2-hydroxybenzylidene-amino)-N-phenyl-benzamide 2 (C2oH16O2N2, Mr = 316.34) were prepared from a precursor of 2-amino-N-phenyl-benzamide 1 (C13H12ON2, Mr = 212.25). Compound 3 was characterized by single-crystal X-ray diffraction analysis. The crystal belongs to orthorhombic,space group Pbca with a = 1.2889(11), b = 1.6170(14), c = 1.7729(15) nm, V= 3.695(6) nm^3, Z= 8, F(000) = 1536, Mr = 362.42, Dc = 1.303 g/cm^3, μ(MoKa) = 0.087 mm^-1, R = 0.0447 and wR= 0.0879. The crystal structure analysis indicates that the title compound has a two-dimensional network structure formed by hydrogen bonds and electrostatic interactions. 相似文献
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YING Hua-Zhou SUN Mao-Tang LIU Tao HU Yong-Zhou① 《结构化学》2008,27(10):1171-1174
The title compound 2-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)-3a,4- diethoxy- 2,3,3a, 4-tetrahydrochromeno[3,4-d][1,2,3]diazaphosphole 2 (C29H30Cl2N3O7P, Mr = 633.44) was synthesized and its structure was characterized by IR, MS, ^1H NMR, ^13C NMR, ^31p NMR, elemental analysis and single-crystal X-ray diffraction. It crystallizes in triclinic, space group P1^-, a = 9.1549(3), b = 10.7168(4), c = 17.6272(6)A, α = 102.9363(12), β = 90.2713(9), γ = 117.4265(10)°, V= 1484.41(9)A^3, Z= 2,μ(MoKa) = 0.323, F(000) = 658, Z= 2, De= 1.417 g/cm^3, the final R = 0.0687 and wR = 0.2066 for 4943 observed reflections (I 〉 2σ(I)). X-ray analysis reveals that the diazaphospholine ring is almost planar and the two ethoxy groups bonded on the 3a- and 4-positions are in trans configurations. Its antiproliferative activity was also tested in vitro against four human tumor cell lines. 相似文献
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N,N-Dialkylhydrazides of S-(4,6,7-trichloro-2,5-dihydroxy-2,3-dihydrobenzo[b]-3-furanyl)dithiocarbonic acids have been obtained by the reaction of 3,4,6,7-tetrachloro-2,5-dihydroxy-2,3-dihydrobenzo[b]furan with N,N-dialkylhydrazinium salts of N,N-dialkylhydrazides of dithiocarbonic acids. Recyclization in boiling ethanol in the presence of conc. HCl with subsequent oxidation leads to the formation of 3-N,N-dialkylamino-5-(3,5,6-trichloro-1,4-benzoquinon-2-yl)thiazoline-2-thiones. An attempt at recyclization in boiling trifluoroacetic acid led to the formation of 3-N,N-dialkylamino-5,6,8-trichloro-7-hydroxy-2,3,3a,8b-tetrahydrothiazolo[4,5-b]benzo[d]furane-2-thiones. 相似文献
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Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4- ethoxyphenyl)thiophene (C16H12N2OS) are calculated at the HF/6-31++G(d,p) and B3LYP/6- 311++G(d,p) levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed. The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations. 相似文献
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The title compound trans-4-[(5-(2,4-dichlorophenoxy)-3-methyl-1-phenyl-1H-pyra-zol-4-yl)methyleneamino]-1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 3 (C28H23Cl2N5O2, Mr = 532.41) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1 with a = 8.9438(4), b = 11.6065(5), c = 14.2215(6) , α = 112.566(1), β = 92.324(2), γ = 102.91(1)o, V = 1315.65(10) 3, Z = 2, Dc = 1.344 g/cm3, μ(MoKα) = 0.282 mm-1, λ = 0.71073 , F(000) = 552, the final R = 0.0587 and wR = 0.1578 for 5071 observed reflections (I > 2σ(I)). X-ray analysis reveals that the product is a thermodynamically stable trans isomer. Intra-and intermolecular C(12)-H(12)···O(1) and C(28)-H(28)···O(1)#1 hydrogen bonds were observed in the title compound. 相似文献
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Ali Souldozia Seyed Hamid Reza Shojaeib Ali Ramazanic Katarzyna Slepokurad Tadeusz Lisd 《结构化学》2014,(3):407-414
The title compound, N-(2-(1,3,4-oxadiazol-2-yl)phenyl)-2,3-dimethylaniline, was synthesized and studied by single-crystal X-ray diffraction method. The structure of the product was confirmed by IR, ^1H- and ^13C-NMR spectroscopy, elemental analysis and mass spectrometry. These experimental studies were supported by theoretical optimizations. 相似文献
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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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LI Zong-Xiao ① ZHANG Xin-Li 《结构化学》2005,24(11):1310-1313
1 INTRODUCTION Antipyrine (2,3-dimethyl-1-phenyl-5-pyrazolone) and its derivatives exhibit a wide range of biological activities and applications[1~3]. Antipyrine shows mi- nimal protein binding and is rapidly and complete- ly absorbed from the gastrointestinal tract and exten- sively metabolized by the cytochrome P450 liver en- zymes[4]. Estimates of half-life and systemic clear- ance of antipyrine have been used for the in vivo as- sessment of hepatic drug oxidation in different spe- c… 相似文献