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| 1 | 魔芋葡甘聚糖功能材料研究与应用进展显示文摘为了更好地开发利用魔芋葡甘聚糖(KGM),本文阐明了KGM独特的结构、优良的理化性质,分析了其结构与性能的关系, 综述了在食品、化工、医药、石油钻探等应用领域中形成的以KGM为基本组成的功能材料研究进展。并对近几年国内外KGM在该领域的研究动向及其应用前景进行了探讨。 | 庞杰 林琼 张甫生 田世平 孙远明 | 2003 | Chinese Journal of Structural Chemistry2003，22，6： | 120 |
| 2 | Quantum Chemical Study on Geometry and Property of Cluster Ni_4P显示文摘A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties have been analyzed and discussed. It is proved that cluster Ni4P can reflect the amorphous alloy Ni80P20 very well from the geometry parameters. We find the deformed triangle dipyramid with quadruplet state (configuration 1(4)) is the most stable structure for cluster Ni4P, which is the most possible local structure in amorphous alloy Ni80P20. And the transition energy between two isomers with the same multiple state is higher than the one with the different. Bond Ni–P plays a very important role in offering the system stability for cluster Ni4P. P is the electron donor, and Ni is the accepter in cluster Ni4P, which is in accordance with the experiment results. The 3d orbital populations and Fermi levels of clusters Ni4 have been decreased with the addition of atom P. Based on the research of Fermi levels of clusters Ni4P to approach the Fermi level of H2 and their density of state (DOS), the highest catalytic active property in cluster Ni4P is owned to configuration 1(4). | 方志刚 胡红智 郭景雪 | 2006 | Chinese Journal of Structural Chemistry2006，25，1： | 70 |
| 3 | 铝厂污泥在不同煅烧温度的晶相结构研究显示文摘铝厂污泥主要成分是-AlOOH,其中部分是晶体,部分是无定形体。将此污泥分别于450,600,800,1000,1050,1200和1300 ℃进行了煅烧,探讨污泥在不同温度下的晶相变化,为污泥的综合利用提供可靠的数据。采用XRD法和SEM法表征了污泥在不同温度下的晶相结构和显微结构。实验结果表明:随着煅烧温度的提高,污泥发生如下变化过程: 这与常规转化规律不同。在450,600,800,1000和1100 ℃的试样中均形成了-Al2O3和无定形体结构的微晶,随着温度的升高,-Al2O3含量增加而无定形体结构的微晶含量降低。当煅烧温度上升至1200和1300 ℃时, - Al2O3和无定形体结构的微晶全部转变为 - Al2O3。 -Al2O3是介稳态,高活性,-Al2O3是稳定态,低能态。 | 于岩 阮玉忠 黄清明 周敏 杜育红 吴任平 | 2003 | Chinese Journal of Structural Chemistry2003，22，5： | 44 |
| 4 | 氧化魔芋葡甘聚糖的结构研究显示文摘以魔芋精粉为原料采用乙醇纯化法制得纯化魔芋葡甘聚糖,进一步用悬浮法和湿法制备氧化魔芋葡甘聚糖(O-KGM),采用DSC、XRD、SEM、IR、量子化学计算等方法对O-KGM的结构进行预测和表征。结果分析表明,氧化主要发生在糖残基的C(2)及C(3)位,O-KGM的特性粘度降至272.9 cm3/g,约为改性前的1/7,玻璃化温度及晶体熔融温度分别为61.5 和149.36 ℃,同时结晶度略有增加。 | 庞杰 李斌 谢笔钧 陈绍军 田世平 | 2004 | Chinese Journal of Structural Chemistry2004，23，8： | 26 |
| 5 | QSAR Studies on the Inhibitory Activityof Levofloxacin-thiadiazole HDACi Conjugates to Histone Deacetylases显示文摘A molecular electronegativity distance vector(M_t)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activities(pH_i,i=1,2,6)of LHCc against histone deacetylases(HDACs,such as HDAC1,HDAC2 and HDAC6).The quantitative structure-activity relationships(QSAR)were established by using leaps-and-bounds regression analysis for the inhibitory activities(pH_i)of 19 above compounds to HDAC1,HDAC2 and HDAC6 along with M_t.The correlation coefficients(R^2)and the leave-one-out(LOO)cross validation R_(cv)^(2 )for the pH_1,pH_(2 )and pH_(6 )models were 0.976 and 0.949;0.985 and 0.977;0.976 and 0.932,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R^2,F,R^2_(cv),A_(IC),F_(IT )and V_(IF )tests.Validated by using 3876 training sets,the models have good external prediction ability.The results indicate that the molecular structural units:–CH_g–(g=1,2),–NH_2,–OH,=O,–O–and–S–are the main factors which can affect the inhibitory activity of pH_1,pH_(2 )as well as pH_(6 )bioactivities of these compounds directly.Accordingly,the main interactions between HDACs inhibitor and HDACs are hydrophobic interaction,hydrogen bond,and coordination with Zn^(2+)to form compounds,which is consistent with the results in reports. | 王超 冯长君 | 2018 | Chinese Journal of Structural Chemistry2018，37，11： | 23 |
| 6 | 3D-QSAR Studies on the Anti-tumor Activity of N-Aryl-salicylamide Derivatives显示文摘In the present work,comparative molecular field analysis(CoMFA)techniques were used to perform three-dimensional quantitative structure-activity relationship(3D-QSAR)studies on the anti-tumor activity(pHi,i=1,2,3,4)of N-aryl-salicylamide derivatives against four cancer cell lines,including A549,MCF-7,SGC-7901,and Bel-7402.12 compounds were randomly selected as the training set to establish the prediction models,which were verified by the test set of 5 compounds containing template molecule.The contributions of steric and electrostatic fields to pH1,pH2,pH3,and pH4 were 23.8% and 76.2%,20.1% and 79.9%,18.7% and 81.3%,and 14.3%and 85.7%,respectively.The cross-validation(Rcv 2)and non-cross-validation coefficients(R2)were 0.826 and 0.963 for pH1,0.867 and 0.974 for pH2,0.941 and 0.989 for pH3,and 0.797 and 0.961 for pH4,respectively.The CoMFA models were then used to predict the activities of the compounds,and it was found that the models had strong stability and good predictability.Based on the CoMFA contour maps,some key structural factors responsible for the anticancer activity of the series of compounds were revealed.The results provide some useful theoretical references for understanding the mechanism of action,designing new N-aryl-salicylamide derivatives with high anti-tumor activity,and predicting their activities. | 冯惠 冯长君 | 2019 | Chinese Journal of Structural Chemistry2019，38，11： | 23 |
| 7 | 铁合金厂回收的硅微粉在不同温度下晶相结构的研究显示文摘铁合金厂冶炼过程产生的大量硅微粉烟尘, 可以作为耐火材料和窑具材料的结合剂, 活性剂和矿化剂, 可促进耐火材料固相反应和烧结, 有利于晶型的转变, 提高耐火材料的高温性能。硅微粉在高于或等于1100 ℃不析晶。1200和1300 ℃析晶规律是:首先α-石英转变为α-方石英, 然后转变为α-鳞石英。在1400~1450 ℃首先析出卡片号为290085的石英变体, 然后转变为α-方石英。 而常规转化过程是α-方石英很难形成α-鳞石英, 而且不形成290085的变体, 因此其转化规律与常规不同。在液相存在情况下, 少量α-方石英转变为α-鳞石英, 不同温度下析晶结构探讨为实际生产提供适宜的升温曲线。 | 于岩 阮玉忠 林春莺 王成勇 | 2004 | Chinese Journal of Structural Chemistry2004，23，3： | 22 |
| 8 | 尿素水解法制备晶须碳酸钙显示文摘采用尿素水解法合成了晶须碳酸钙,研究了原料配比、反应时间等合成条件对晶须产率的影响,采用SEM、TG和X-射线衍射技术等方法对晶须进行了表征。结果表明,本方法体系简单,条件易于控制,且随尿素比例的增加、反应时间的延长,晶须的产率得以提高。 | 许兢 陈庆华 钱庆荣 | 2003 | Chinese Journal of Structural Chemistry2003，22，2： | 21 |
| 9 | 丙二胺四乙酸锑(Ⅲ)的晶体结构与抗肿瘤活性络合物的结构化学研究显示文摘本文报道非铂族抗肿瘤活性络合物[Sb(Hpdta)]的合成改进和结构测定。结果表明,Sb原子的配位多面体呈畸变缺位五角双锥构型,Sb的一孤对电子处于轴向位置。根据空间构型特征、抗肿瘤活性与Sb—配体螫合强度的关系和胺羧酸的强螫合能力,提出了这一类无机化合物抗肿瘤作用的可能机理。 晶体参数:C_(11)H_(15)N_2O_8Sb,Mr=425.0,正交晶系,空间群Pca2_1,a=8.199(1),b=10.719(1),c=15.247(2)A,V=1340.0A^3,Z=4,D_c=2.107,D_o=2.09gcm^(-3),F(000)=840,μ(MoΚα)=21.1cm^(-1)。1518个可观察衍射参与最小二乘修正,最终偏差因子R=0.032,R_ω(W=σ^(-2))=0.048。 | 胡盛志 林文锋 | 1989 | Chinese Journal of Structural Chemistry1989，8，4： | 21 |
| 10 | 纳米材料的概述、制备及其结构表征显示文摘纳米材料在电子、光学、化工、陶瓷、生物和医药等诸多方面的重要应用而引起人们的高度重视。本文从以下3个方面加以论述。 一、纳米材料的概述:从分子识别、分子自组装、吸附分子与基底的相互关系、分子操作与分子器件的构筑,并通过具体的例证加以阐述,包括在STM操作下单分子反应;有机小分子在半导体表面的自指导生长;多肽-半导体表面特异性选择结合;生物分子/无机纳米组装体;光驱动多组分三维结构组装体;DNA分子机器。 二、纳米材料的若干制备方法和结构表征方法:制备方法包括:物理的蒸发冷凝法,分子束外延法(MBE),机械球磨法,扫描探针显微镜法(SPM)。化学的气相沉淀法(VCD),液相沉淀法,溶胶-凝胶法(Sol-gel),L-B膜法,自组装单分子层和表面图案化法,水热/溶剂热法,喷雾热解法,样板合成法或化学环境限制法及自组装法。 三、若干结构表征方法包括:X-射线法(XRD),扩展X射线精细结构吸收谱(EXAFS),X-射线光电子能谱(XPS),光谱法,扫描隧道显微镜/原子力显微镜(STM/AFM)和有机质谱法(OMS)。 | 蔡元霸 梁玉仓 | 2001 | Chinese Journal of Structural Chemistry2001，20，6： | 21 |
| 11 | SO_4^(2-)/TiO_2、PO_4^(3-)/TiO_2、BO_3^(3-)/TiO_2系列固体酸的酸性、结构和晶相的研究显示文摘制备了SO42-/TiO2(Ⅰ)、PO43-/TiO2(Ⅱ)、BO33-/TiO2(Ⅲ)系列固体酸。用IR、Raman光谱对该系列固体酸进行结构表征,结果表明SO42-与TiO2表面的结合为螯合式双配位结构和共价硫酸盐共存,PO43-与TiO2表面的结合为桥式三配位结构,BO33-与TiO2表面的结合为单齿单配位结构和螯桥混合式三配位结构共存。用由溶液中正丁胺的吸附等温线测定固体表面酸度的方法测定了样品的酸量,结果表明酸量大小为Ⅰ>Ⅱ>Ⅲ。用XRD技术对该系列固体酸进行考察,衍射图分析提示该系列固体酸主要都为锐钛矿型晶型,但Ⅰ、Ⅱ。 | 王燕茗 陈长章 罗军华 高冬寿 李定 吴茂祥 马锦波 | 1999 | Chinese Journal of Structural Chemistry1999，18，3： | 20 |
| 12 | 3D-QSAR and Docking Studies of 1,3,4-Thiazolidinone Derivatives Using R-Group Search and Surflex-dock显示文摘In this paper, a three-dimensional quantitative structure-activity relationships(3 D-QSAR) study for 20 HIV-1 reverse transcriptase(RT) inhibitors was established using Topomer Co MFA. The models were built based on different fragment cutting models, with the most effective model of the multiple correlation coefficients of fitting(r^2) to be 0.920, cross-validation(q^2) of 0.575, and external validation(Q_(ext)~2) being 0.701. The results indicated that the model obtained has both favorable estimation stability and good prediction capability. Topomer Search was used to search R-group from ZINC database. As a result, a series of R-groups with relatively high activity contribution was obtained. By No. 6 molecule filtering, 3 R_1 and 15 R_2 groups were selected, and employed to alternately substitute for the R_1 and R_2 of sample 6. Finally, 45 new compounds were designed, and the Topomer CoMFA model was used to predicate the biological activity, so the Topomer Search is effective in screening and can guide the design of new HIV/AIDS drugs. The molecular docking method was also used to study the interactions of these drugs by docking the ligands into HIV-1 RT active site, which revealed the likely bioactive conformations. This study showed that there are extensive interactions between the 1,3,4-thiazolidinone revertase inhibitors and His84, Asp145, Lys33 and Leu83 residues in the active site of HIV-1 RT. These results provide useful insights for the design of potent new inhibitors of RT. | 仝建波 王洋 雷珊 秦尚尚 | 2019 | Chinese Journal of Structural Chemistry2019，38，3： | 19 |
| 13 | Ni(Ⅱ)牛磺酸缩水杨醛席夫碱·2,2'-联吡啶三元配合物的合成及晶体结构显示文摘合成了标题化合物。该化合物的分子式[Ni(TSSB)(Bipy)H2O]4H2O(C19H27NiN3O9S),分子量532.21,采用单色化的MoK?(=0.71073?射线测定,共收集15601个数据,其中独立衍射点5371个(Rint=0.0316),I>2(I)可观测点数3537个,结果表明该化合物属单斜晶系,空间群P21/c,其晶胞参数为:a=16.406(2),b=15.409(2),c=9.252(1)?β=90.373,V=2338.9(6)?,Z=4,Dc=1.511g/cm3,=0.973mm-1,F(000)=1112,该配合物是六配位的变形八面体构型。 | 蒋毅民 张淑华 周忠远 钟新仙 | 2003 | Chinese Journal of Structural Chemistry2003，22，1： | 19 |
| 14 | Synthesis, Structure and Luminescent Property of a 2D Cd(Ⅱ) Coordination Polymer Based on Mixed-ligands of 1,3-Bis(imidazol)propane and Pyridine-3,5-dicarboxylic Acid显示文摘A new Cd(Ⅱ) coordination polymer, namely, [Cd(1,3-bip)(3,5-pdc)]n(1,3-bip =1,3-bis(imidazol)propane and 3,5-pdc = pyridine-3,5-dicarboxylic acid) has been synthesized under hydrothermal conditions. Compound 1 was characterized by infrared spectrum, elemental analysis,powder X-ray diffraction(PXRD) and single-crystal X-ray diffraction analysis. It crystallizes in monoclinic, space group P21/c with a = 1.40178(7), b = 1.72502(12), c = 1.41635(6) nm, β =92.653(4)o, V = 3.4212(3) nm3, Z = 4, C316H15 Cd N5O4, Mr = 453.73, Dc = 1.762 g/cm, F(000) =1808, μ = 1.310 mm-1, R = 0.0899 and w R = 0.1945. In compound 1, each 3,5-pdc ligand links three Cd(Ⅱ) ions and each Cd(Ⅱ) attaches to bip ligands to form a complicated 2D double-layer structure. In addition, the thermal stability and luminescent property of 1 have been studied in the solid state at room temperature. | 卢久富 刘举 姜敏 葛红光 | 2015 | Chinese Journal of Structural Chemistry2015，34，2： | 19 |
| 15 | 21世纪理论化学的挑战和机遇显示文摘本文是2002年7月在长春召开的第八届全国量子化学学术会议上的大会发言。内容如下:(1)20世纪的化学取得了辉煌的成就,应该获得社会的认同。(2)20世纪发明了七大技术,第一是合成化学技术。(3)21世纪的化学面临四大难题,期待我们去解决。(4)理论化学家应该深入交叉学科领域,拓展研究阵地。 | 徐光宪 | 2002 | Chinese Journal of Structural Chemistry2002，21，5： | 19 |
| 16 | Schiff碱水杨醛缩异烟肼和水杨醛缩4-氨基安替吡啉的合成和晶体结构显示文摘通过水杨醛和异烟肼,4-氨基安替吡啉的缩合反应分别合成了Schiff 碱水杨醛缩异烟肼1,水杨醛缩4-氨基安替吡啉2,并获得其单晶结构。用元素分析,UV-Vis和IR谱进行表征。晶体结构通过X-射线衍射法测定,晶体结构均用直接法解出, 经全矩阵最小二乘法对原子参数进行修正。化合物1:化学计量式为:C13H11N3O2,Mr = 241.25,晶体属于单斜晶系,空间群P21/n, 晶胞参数:a = 8.153(1),b = 15.574(4) , c = 9.554(2) ? b =105.48(1)? V =1169.1(4) ? , Z = 4, Dc =1.371 g/cm3 , m =0.096 mm-1, F(000) = 504,结构偏离因子R = 0.0832, wR = 0.1158,共收集到2384个独立衍射点,其中其I >2(I)的可观测点为2059个。化合物2:化学计量分子式为:C18H17N3O2,Mr = 307.35,晶体属于单斜晶系,空间群P21/n, 晶胞参数: a = 7.597(1),b = 7.500(1) , c = 27.266(5) , b = 95.31(1), V = 1546.7(4) ? , Z = 4, Dc = 1.320 g/cm3 , m = 0.088 mm-1, F(000) = 648,结构偏离因子R = 0.0413, wR = 0.0952,共收集到3282个独立衍射点,其中其I >2(I)的可观测点为2711个。X-射线分析显示化合物1和2的晶体结构均由分子间氢键和-弱相互作用堆积而成的二维层状结构。 | 刘冰 胡瑞祥 陈振锋 陈雄斌 梁宏 郁开北 | 2002 | Chinese Journal of Structural Chemistry2002，21，4： | 18 |
| 17 | QSPR Study on the Glass Transition Temperature of Polyacrylates显示文摘Structural parameters of 22 polyacrylic compounds were computed at two levels using Hartree-Fock and DFT methods. Based on the experimental data of glass transition temperature (Tg), four-parameter (energy of the lowest unoccupied molecular orbital (ELOMO), the highest positive charge (Qmax+), dipole moments (μ) and the next highest occupied molecular orbital (ENLOMO)) dependent equations were developed using structural parameters as theoretical descriptors. Especially, Tg dependent equation calculated at the HF/6-31G(d) level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors (VIF) and t-test methods. | 刘天宝 彭艳芬 吴新民 | 2007 | Chinese Journal of Structural Chemistry2007，26，12： | 17 |
| 18 | 铜锌异双核配合物[CuZn(fsan)(H_2O)]·H_2O的合成、晶体结构和电化学性质显示文摘合成了标题化合物[CuZn(fsan)(H2O)]H2O [H4(fsan)为N, N?- 二(3-羧基水杨醛叉)缩乙撑二胺],用单晶X-ray衍射法测定了它的晶体结构,该晶体属单斜晶系,空间群P21/n,a = 11.695(2), b = 14.646(3), c = 12.265(3) ? ?= 118.46(3)°, V = 1847.0(6) ?,C18H12CuN2O8Zn, Mr = 513.21, Z = 4, Dc = 1.846 g/cm3, (MoK? = 2.502mm-1,F(000) = 1028,R = 0.0478,wR = 0.0902 (I>2(I)), 2951个可观测衍射点。该分子结构为双核单元,铜原子位于“内部”由2个氮原子和2个酚氧原子构成的平面正方场中。“外部”锌原子与2个酚氧原子、2个端基羧氧原子及轴向水分子中的氧原子配位,锌原子处于变形四方锥几何构型之中。金属原子通过2个酚氧原子桥联在一起。结合晶体结构对配合物做了电化学研究。 | 陶偌偈 臧双全 娄本勇 牛景扬 | 2002 | Chinese Journal of Structural Chemistry2002，21，5： | 17 |
| 19 | QSAR Study of Halogen Phenols Toxicity to Tetrahymena Pyriformis显示文摘Structural parameters of 22 halogen phenols were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of the acute toxicity to Tetrahymena pyriformis (-lgEC50), three-parameter (energy of the lowest unoccupied molecular orbital (ELUMO), the molecular volume (V), and the lowest negative charge (Qmin-)) dependent equations were developed using structural parameters as theoretical descriptors. Especially, -lgEC50 dependent equation calculated at the B3LYP/6-31G** level is more advantageous than the others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors (VIF) and t-test methods. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from the semi-empirical PM3 method. | 彭艳芬 刘天宝 | 2009 | Chinese Journal of Structural Chemistry2009，28，2： | 16 |
| 20 | QSAR Study of Nitrobenzenes’ Toxicity to Tetrahymena Pyriformis Using Semi-empirical Quantum Chemical Methods显示文摘The molecular geometries and electronic structures of 30 nitrobenzenes have been calculated by using semi-empirical MO AM1 and PM3 methods. EHOMO, ELUMO, ENHOMO, ENLUMO, E, QNO2, QC and V were selected as the structural descriptors. The acute toxicity (–logIC50) of nitrobenzenes to tetrahymena pyriformis along with the above eight structural parameters was used to establish the quantitative structure-activity relationships (QSARs). The results indicate that the established model based on AM1 method is superior to that on PM3 method not only for the stability but also for the predictive powers of the model. Based on AM1 parameters, a further classifying discussion was presented for the study of nitrobenzene toxic mechanism. The results show that the substituents, nitro group and halogen substituents on the aromatic ring are crucial to the chemicals’ toxicity. For nitrobenzenes without halogen or other substituent, the reduction of nitro group is the main route. However, for those with halogen substituents, their next lowest unoccupied molecular orbital may take part in the toxic action betweeen the chemicals and macromolecules, and ENLUMO has the most important effect on these chemicals’ toxicity. | 闫秀芬 肖鹤鸣 | 2007 | Chinese Journal of Structural Chemistry2007，26，1： | 16 |
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