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天然产C_(19)-二萜生物碱的单晶X-射线衍射分析 被引量:1
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作者 阿萍 陈巧鸿 王锋鹏 《化学研究与应用》 CAS CSCD 北大核心 2004年第2期173-179,共7页
本文综述了 2 0 0 2年以前 4 5个天然产C19 二萜生物碱的单晶X 射线衍射分析结果及其结构特点。
关键词 碳19-二萜生物碱 单晶x-射线衍射分析 结构特点 乌头碱型 牛扁碱型 内酯型 天然产物
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乙基桥连4-氨基-3,5-二硝基吡唑与多种致爆基团含能化合物的合成、表征与性能研究
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作者 伍波 蒋绣俄 +3 位作者 杜慧英 石先锐 杨雅麟 裴重华 《火炸药学报》 EI CAS CSCD 北大核心 2023年第1期41-48,共8页
以4-溴-3,5-二硝基吡唑为原料,设计并合成了一系列乙基桥连4-氨基-3,5-二硝基吡唑与多种致爆基团的含能化合物。采用核磁波谱分析和X-射线单晶衍射分析对其结构进行表征,并测试了其热稳定性和机械感度;运用Gaussian 09程序和EXPLO5软件... 以4-溴-3,5-二硝基吡唑为原料,设计并合成了一系列乙基桥连4-氨基-3,5-二硝基吡唑与多种致爆基团的含能化合物。采用核磁波谱分析和X-射线单晶衍射分析对其结构进行表征,并测试了其热稳定性和机械感度;运用Gaussian 09程序和EXPLO5软件预估了其爆轰性能。结果表明,所合成的新型含能化合物的热分解温度范围为167.3~294.1℃、撞击感度≥18 J、摩擦感度≥240 N,显示出良好的热稳定性和低的机械感度。爆速范围为7939~8448 m/s,爆压范围为25.0~30.8 GPa。 展开更多
关键词 含能化合物 吡唑 高能量密度化合物 x-射线单晶衍射分析 爆轰性能
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[Co(2,3-tri)(amp)Cl][ZnCl_4]体系中部分几何经式异构体的结构测定 被引量:5
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作者 祝黔江 陶朱 +1 位作者 周忠远 周向葛 《无机化学学报》 SCIE CAS CSCD 北大核心 2001年第6期811-818,共8页
利用单晶X射线衍射分析了Co23triampClZnCl423tri=N2Aminoethyl13propanediamineamp=2Aminomethylpyridine体系中的一异构体m3Co23triampClZnCl4·2.5H2O结构用二维核磁共振DQCOSY和NOESY技术联合解析了另两个异构体m2Co23triampClZ... 利用单晶X射线衍射分析了Co23triampClZnCl423tri=N2Aminoethyl13propanediamineamp=2Aminomethylpyridine体系中的一异构体m3Co23triampClZnCl4·2.5H2O结构用二维核磁共振DQCOSY和NOESY技术联合解析了另两个异构体m2Co23triampClZnCl4及m4Co23triampClZnCl4在溶液中的结构。结构解析显示它们为该体系的三个几何经式异构体。解析的晶体结构属中心对称的空间群表明它是外消旋的对映体。 展开更多
关键词 钴(Ⅲ)配合物 结构测定 Co(Ⅲ)配合物 经式异构体 单晶x-衍射分析 二维核磁共振技术
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2种甘氨酸锌络合物的晶体结构研究 被引量:4
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作者 舒绪刚 张敏 +4 位作者 樊明智 李大光 滕冰 崔志英 邱桂雄 《饲料研究》 CAS 北大核心 2014年第13期75-79,共5页
为甘氨酸锌络合物质量标准的制订,以及产品的研究和规范应用,采用单晶X-射线衍射对2种甘氨酸锌络合物的晶体结构进行表征,确定2种化合物的结构分别为甘氨酸锌(1∶1型)[Zn(C2H5NO2)2·4H2O]SO4·ZnSO4·6H2O和甘氨酸锌(2∶1... 为甘氨酸锌络合物质量标准的制订,以及产品的研究和规范应用,采用单晶X-射线衍射对2种甘氨酸锌络合物的晶体结构进行表征,确定2种化合物的结构分别为甘氨酸锌(1∶1型)[Zn(C2H5NO2)2·4H2O]SO4·ZnSO4·6H2O和甘氨酸锌(2∶1型)Zn(C2H4NO2)2·H2O。分析认为:甘氨酸锌(1∶1型)中的Zn(Ⅱ)为六配位,八面体构型,2个配体羟基氧和4个配位水与1个Zn(Ⅱ)配位,氢键结合六水合硫酸锌形成复合物。甘氨酸锌(2∶1型)分子中的水为结晶水,未参与配位;Zn(Ⅱ)为五配位,形成畸变的三角双锥构型,与2个配体形成2个五元螯合环;甘氨酸配体中羟基氧和羧基氧原子配位后形成大π键,其中一个氧和氨基氮与Zn(Ⅱ)形成五元螯合环,另一个氧桥连2个Zn(Ⅱ)中心,并通过与结晶水间的氢键构成大分子,形成螯合聚合物。 展开更多
关键词 甘氨酸锌 单晶x-衍射分析 晶体结构
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2,4,6-三硝基氯苯的表征及晶体结构(英文) 被引量:2
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作者 苗艳玲 张同来 +3 位作者 乔小晶 张建国 于仁光 郁开北 《火炸药学报》 EI CAS CSCD 2003年第4期37-40,共4页
从丙酮溶液中培养了2,4,6-三硝基氯苯(TNCB)的单晶,通过元素分析、红外光谱分析和X-射线单晶衍射分析对TNCB进行了结构表征,属于单斜晶系,P2(1)/c空间群,a=1.2501(1)nm,b=0.6803(1)nm,c=1.1038(1)nm,β=102.842(9)°,V=0.91526(15)n... 从丙酮溶液中培养了2,4,6-三硝基氯苯(TNCB)的单晶,通过元素分析、红外光谱分析和X-射线单晶衍射分析对TNCB进行了结构表征,属于单斜晶系,P2(1)/c空间群,a=1.2501(1)nm,b=0.6803(1)nm,c=1.1038(1)nm,β=102.842(9)°,V=0.91526(15)nm3,Z=2,Dc=1.797g/cm3,μ(MoKα)=0.438/mm,F(000)=496,R1=0.0395,ωR2=0.0991。 展开更多
关键词 2 4 6-三硝基氯苯 表征 晶体结构 元素分析 红外光谱分析 x-射线单晶衍射分析 TNCB
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对羟基苯甲酸丙酯的分子与晶体结构 被引量:1
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作者 杨静武 丁峰 +1 位作者 王瑾玲 缪方明 《天津师范大学学报(自然科学版)》 CAS 2002年第3期5-7,共3页
利用单晶 X-射线衍射分析方法测定了对羟基苯甲酸丙酯的晶体结构 .单斜晶系 ,P2 1/c,a=1 .2 1 0 3 (3 ) nm,b=1 .3 881 (4) nm,c=1 .1 886 (4) nm,β=1 0 8.5 4 8o,V=1 .883 6 (9) nm3 ,最终偏离因子 R1=0 .0 5 0 4 .测定结果表明 ,晶... 利用单晶 X-射线衍射分析方法测定了对羟基苯甲酸丙酯的晶体结构 .单斜晶系 ,P2 1/c,a=1 .2 1 0 3 (3 ) nm,b=1 .3 881 (4) nm,c=1 .1 886 (4) nm,β=1 0 8.5 4 8o,V=1 .883 6 (9) nm3 ,最终偏离因子 R1=0 .0 5 0 4 .测定结果表明 ,晶胞中每个不对称单位由两个对羟基苯甲酸丙酯分子组成 ,两个分子中的酯基和苯基基本共平面 ;分子中的酚羟基氧原子 O(5 )和 O(6 )均与另一个不对称单位的羰基氧原子 O(3 )和 O(4)形成了分子间氢键 ,这表明分子在晶胞内堆积时 ,除了范德华力以外还靠氢键来维系 . 展开更多
关键词 对羟基苯甲酸丙酯 晶体结构 分子间氢链 分子结构 单晶x-射线衍射分析方法 非线性光学材料
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Synthesis and Crystal Structure of Bis(nitrate)- bis(N,N'-dimethyl-N,N'-dibenzenyl-urea)uranyl(Ⅱ) 被引量:1
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作者 ZHU Li-Ming LI Bao-Long② CAO Zheng-Bai ZHANG Yong (College of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215006, China) 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2003年第5期521-524,共4页
The new uranyl complex UO2(NO3)2[PhN(CH3)C(O)(CH3)NPh]2 was synthesized and its crystal structure has been determined by single-crystal X-ray diffraction. Crystal data: C30H32N6O10U, triclinic, space group P with a = ... The new uranyl complex UO2(NO3)2[PhN(CH3)C(O)(CH3)NPh]2 was synthesized and its crystal structure has been determined by single-crystal X-ray diffraction. Crystal data: C30H32N6O10U, triclinic, space group P with a = 7.772(1), b = 9.267(1), c = 12.644(1) ? a = 68.246(8), b = 73.871(9), g = 84.99(1)o, V = 812.4(2) ?, Mr = 874.65, Z = 1, Dc = 1.788 g/cm3, F(000) = 426, m = 5.062 mm-1, the final R = 0.022 and wR = 0.059 for 3571 observed reflections (I > 2s(I)). The central uranyl ion is coordinated by six oxygen atoms, two from the carbonyl groups of N,N-dimethyl-N,N-dibenzenyl-urea molecules and the other four from two nitrate groups. 展开更多
关键词 substituted urea uranyl complex synthesis crystal structure
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Caffeic acid phenethyl ester and its benzoyl derivatives:synthesis and X-ray structural analysis 被引量:1
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作者 宁显玲 马小艳 +5 位作者 陈柱陀 朱仁宗 李超 王孝伟 张志丽 刘俊义 《Journal of Chinese Pharmaceutical Sciences》 CAS 2011年第1期37-41,共5页
Caffeic acid phenethyl ester (CAPE), the main biologically active component of propolis, has been successfully synthesized from caffeic acid and β-bromoethylbenzene catalyzed by Na2CO3 in a mixed solvent of HMPA-CH... Caffeic acid phenethyl ester (CAPE), the main biologically active component of propolis, has been successfully synthesized from caffeic acid and β-bromoethylbenzene catalyzed by Na2CO3 in a mixed solvent of HMPA-CH3CN. To better understand the struc^re-activity relationship of CAPE, phenylethyl-monobenzoylcinnamate and phenylethyl-dibenzoylcinnamate were prepared. Meanwhile, the structure of phenylethyl-monobenzoylcinnamate was confirmed by single-crystal X-ray diffiaction. 展开更多
关键词 Caffeic acid phenethyl ester Benzoyl derivatives Single-crystal x-ray diffraction
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盆架树中1个新单萜吲哚生物碱 被引量:1
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作者 曾婷 李小年 李丽梅 《中草药》 CAS CSCD 北大核心 2015年第5期629-632,共4页
目的研究盆架树Winchia calophylla树皮的生物碱成分。方法采用硅胶和Sephadex LH-20柱色谱等方法进行分离和纯化,通过MS、NMR等波谱数据以及X-射线单晶衍射分析进行结构鉴定,采用MTT法测试化合物对7种人体肿瘤细胞(肺癌A549,乳腺癌MCF... 目的研究盆架树Winchia calophylla树皮的生物碱成分。方法采用硅胶和Sephadex LH-20柱色谱等方法进行分离和纯化,通过MS、NMR等波谱数据以及X-射线单晶衍射分析进行结构鉴定,采用MTT法测试化合物对7种人体肿瘤细胞(肺癌A549,乳腺癌MCF-7,前列腺癌PC-3,神经胶质瘤U87MG,多发性骨髓瘤U266、MM1.S、MM1.R)增殖的抑制作用。结果从盆架树树皮乙醇提取物的总生物碱部分分离得到1个新单萜吲哚生物碱,命名为盆架树碱B(1)。结论化合物1为新化合物,该化合物对7种人体肿瘤细胞株无增殖抑制作用。 展开更多
关键词 夹竹桃科 盆架树 单萜吲哚生物碱 x-射线单晶衍射分析 盆架树碱B
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青藤碱氢溴酸盐的制备及其晶体结构
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作者 王晓玲 郭进宝 赵永春 《中草药》 CAS CSCD 北大核心 2009年第8期1219-1221,共3页
目的制备青藤碱氢溴酸盐并确定其晶体结构。方法用化学方法制备青藤碱氢溴酸盐的单晶并用X-射线单晶衍射分析法确定晶体结构。结果青藤碱氢溴酸盐晶体属于正交晶系,P2(1)2(1)2(1)空间群,晶包参数a=0.726 89(6)nm,b=1.430 16(11)nm,c=1.9... 目的制备青藤碱氢溴酸盐并确定其晶体结构。方法用化学方法制备青藤碱氢溴酸盐的单晶并用X-射线单晶衍射分析法确定晶体结构。结果青藤碱氢溴酸盐晶体属于正交晶系,P2(1)2(1)2(1)空间群,晶包参数a=0.726 89(6)nm,b=1.430 16(11)nm,c=1.926 90(15)nm,晶包体积V=2.003 1×10-7m3,晶包中含有的分子数目Z=4,晶体密度Dc=1.480 g/cm3,F(000)=928,吸收系数(μ)=2.087 mm-1,共得到11 209个衍射点,其中3 923个独立衍射点,3 606个可观察衍射点1>2σ(I),最终偏离因子(R)=0.024 9,wR=0.055 9。结论青藤碱氢溴酸盐的化学式为C19H23NO4.HBr.2H2O,晶体中碱性部分、结晶水、酸之间通过形成复杂的分子间和分子内氢键而稳定存在。 展开更多
关键词 青藤碱氢溴酸盐 晶体结构 x-射线单晶衍射分析
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Discovery of a novel 112-type iron-pnictide and La-doping induced superconductivity in Eu_(1-x)La_xFeAs_2(x=0–0.15) 被引量:3
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作者 Jia Yu Tong Liu +6 位作者 Bo-Jin Pan Bin-Bin Ruan Xiao-Chuan Wang Qing-Ge Mu Kang Zhao Gen-Fu Chen Zhi-An Ren 《Science Bulletin》 SCIE EI CAS CSCD 2017年第3期218-221,共4页
We report the discovery and characterization of a novel 112-type iron pnictide EuFeAs2, with La-doping induced superconductivity in a series of Eu1- xLaxFeAs2. The polycrystalline samples were synthesized through soli... We report the discovery and characterization of a novel 112-type iron pnictide EuFeAs2, with La-doping induced superconductivity in a series of Eu1- xLaxFeAs2. The polycrystalline samples were synthesized through solid state reaction method only within a very narrow temperature window around 1073 K. Small single crystals were also grown from a flux method with the size about 100μm. The crystal structure was identified by single crystal X-ray diffraction analysis as a monoclinic structure with space group of P2 1/m. From resistivity and magnetic susceptibility measurements, we found that the parent compound EuFeAs2 shows distinct anomalies probably due to the Fe2+ related antiferromagnetic/structural phase transition near 110K and the Eu2+ related antiferromagnetic phase transition near 40K. La-doping suppressed both phase transitions to lower temperatures and induced superconducting transitions with a Tc - 11 K for Eu0.85La0.15FeAs2. 展开更多
关键词 EuFeAs2 Superconductivity La-doping Antiferromagnetic transition
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Two highly porous single-crystalline zirconium-based metal-organic frameworks 被引量:1
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作者 Wen-Yang Gao Timmy Thiounn +2 位作者 Lukasz Wojtas Yu-Sheng Chen Shengqian Ma 《Science China Chemistry》 SCIE EI CAS CSCD 2016年第8期980-983,共4页
Herein we report two highly porous Zr-based metal-organic frameworks (MOFs, 1 and 2) constructed by the truncated octahedral secondary building unit (SBU) of Zr604(OH)4(CO2)12 and the organic linear ligand of ... Herein we report two highly porous Zr-based metal-organic frameworks (MOFs, 1 and 2) constructed by the truncated octahedral secondary building unit (SBU) of Zr604(OH)4(CO2)12 and the organic linear ligand of 4,4'-stilbenedicarboxylic acid (H2sbdc) or 4,4'-azobenezenedicarboxylic acid (H2abdc). Both Zr-based MOFs are obtained as single crystals of suitable size for single-crystal X-ray diffraction analysis. Furthermore, these two Zr-based MOFs have been fully characterized by powder X-ray diffraction (PXRD) studies, thermogravimetric analysis (TGA), infrared spectroscopy (IR) and gas adsorption analysis. In particular, their CO2 gas adsorption behaviors have been investigated and discussed. 展开更多
关键词 metal-organic frameworks zirconium cluster SINGLE-CRYSTALLINE
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Crystal structures,two-photon absorption and theoretical calculation of a series of bis-vinylpyridine compounds synthesized by one-step solid state reaction
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作者 LI DongMei ZHANG Qiong +7 位作者 A.M.Showkot HOSSAIN SUN Mei WU JieYing YANG JiaXiang ZHOU HongPing TAO LiMin WANG ChuanKui TIAN YuPeng 《Science China Chemistry》 SCIE EI CAS 2011年第5期730-736,共7页
Three bis-vinylpyridine compounds (4,4′-bis(2-vinylpyridine)biphenyl L1,4,4′-bis(3-vinylpyridine) biphenyl L2,and 4,4′-bis (4-vinylpyridine)biphenyl L3) were synthesized by one-step solid-state reactions at room te... Three bis-vinylpyridine compounds (4,4′-bis(2-vinylpyridine)biphenyl L1,4,4′-bis(3-vinylpyridine) biphenyl L2,and 4,4′-bis (4-vinylpyridine)biphenyl L3) were synthesized by one-step solid-state reactions at room temperature,giving nearly quantitative yields. The compounds obtained were fully characterized by IR,MS and NMR spectroscopies. The structures of L2 and L3 were determined by single crystal X-ray diffraction analysis. No noticeable solvatochromism was observed in either one-photon absorption or one-photon excited fluorescence spectra. All of the compounds have high fluorescence quantum yields and long fluorescence lifetime. The linear and nonlinear optical properties of the compounds were investigated both experimentally and theoretically. Interestingly,the position of the nitrogen atom from pyridine influences their two-photon absorption across-sections. 展开更多
关键词 two-photon absorption one-step solid-state reaction high quantum yield pyridine derivatives
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Phase transitions in two organic salts based on 1,5-naphthalenedisulfonate
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作者 Wenping Zhao Yu Jin Wen Zhang 《Science China Chemistry》 SCIE EI CAS CSCD 2016年第1期114-121,共8页
Two phase transition compounds,diethylammonium 1,5-naphthalenedisulfonate(1)and cyclohexylammonium 1,5-naphthalenedisulfonate(2),were screened from a series of organic salts based on 1,5-naphthalenedisulfonate.The pha... Two phase transition compounds,diethylammonium 1,5-naphthalenedisulfonate(1)and cyclohexylammonium 1,5-naphthalenedisulfonate(2),were screened from a series of organic salts based on 1,5-naphthalenedisulfonate.The phase transition behaviors were studied by differential scanning calorimetry,single-crystal X-ray analysis and dielectric measurements.Compounds 1 and 2 undergo phase transitions at about 202 and 148 K,respectively,accompanied by distinct dielectric changes.The origin of the phase transitions was ascribed to motional changes of the cations in the crystal lattices. 展开更多
关键词 phase transition dielectric constant naphthalenedisulfonate organic salt
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