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Point-Defect Chemistry on the Polarization Behavior of Niobium Doped Bismuth Titanate 掺铌钛酸铋极化行为的点缺陷化学
Pub Date : 2018-01-30 DOI: 10.29356/JMCS.V61I4.462
F. Ambriz-Vargas, R. Zamorano-ulloa, A. Romero-Serrano, J. Ortiz-Landeros, J. Crespo-Villegas, D. Ramírez-Rosales, C. Gómez-Yáñez
En el presente trabajo se estudia la quimica de defectos del Bi4Ti3O12 a temperatura ambiente, haciendo enfasis en el efecto de los defectos puntuales sobre las propiedades ferroelectricas. Mediciones de conductividad electrica, permitividad dielectrica, perdida dielectrica, caracterizacion estructural y resonancia de spin electronico fueron utilizadas para demostrar la existencia de diferentes defectos puntuales. Titanato de Bismuto puro y dopado con niobio fueron sintetizados a partir del metodo convencional “Reaccion del estado solido”. El analisis de refinamiento de Rietveld revelo la formacion de vacancias de bismuto al igual que la formacion de atomos de niobio en los sitios atomicos del titanio, mientras que las mediciones de resonancia de spin electronico revelaron senales asociadas a impurezas de hierro. El presente comunicado soporta mecanismos de compensacion dominados por la presencia de electrones libres y vacancias de bismuto
本文研究了Bi4Ti3O12在室温下的缺陷化学,重点研究了点状缺陷对铁电性能的影响。采用电导率、介电介电常数、介电损耗、结构表征和电子自旋共振等测量方法证明了不同点缺陷的存在。采用传统的固态反应法合成了纯钛酸铋和掺杂铌。Rietveld细化分析揭示了铋空位的形成以及钛原子位置上铌原子的形成,而电子自旋共振测量揭示了与铁杂质相关的信号。这个版本支持由自由电子和铋空位的存在主导的补偿机制
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引用次数: 3
In silico, Synthesis and Biological Investigations of Pyrrolo[3,4-C]Pyrrole Hydroxamic Acid Derivatives as Potential Anticancer Agents 吡咯[3,4- c]吡咯羟基肟酸衍生物的合成及生物学研究
Pub Date : 2018-01-30 DOI: 10.29356/JMCS.V61I4.460
Luis Bahena, C. Cervantes, K. Soto-Arredondo, M. Martínez-Alfaro, Natanael Zarco, M. García-Revilla, Y. Alcaraz-Contreras, L. P. Tirado, M. Vázquez, J. Robles
Based in a general structural pharmacophore model of suberoylanilide hydroxamic acid (commercially known as Vorinostat©), we synthesized a series of new pyrrolo[3,4-c]pyrrole hydroxamic acid derivatives, 9a-c, to be tested as candidates for anti-cancer drugs. The evaluation of their possible biological activity was assessed in two ways: a) computational characterization from molecular calculations and quantum reactivity descriptors and b) biological assays. Molecular docking and density functional theory calculations were performed to assess the binding properties of our newly synthesized pyrrolo[3,4-c] pyrrole hydroxamic acid derivatives, employing as the biological target the histone deacetylase isoforms available in the protein data bank. Furthermore, to characterize the effect of changing the functional groups that we varied while designing our drug model, and to improve the assessment of the binding energy, conceptual density functional theory reactivity descriptors were calculated to rationalize the capability of the new drugs to interact with the histones active site. Our findings show that the newly synthesized derivative, 9c, display the best energetic coupling with the biological target and the more favorable values of the density functional theory descriptors to interact with the active site. The biological assay of the anti-cancer drug candidates was done using three different techniques: i) anti-proliferative activity on two breast cancer cell lines; ii) Histone H3 acetylation; and iii) DNA damage. Docking studies were performed on histone deacetylase enzymes. The biological function of these enzymes is the deacetylation of histones. We analyze the level of histone acetylation in two cell lines. The computational findings are in good agreement with the biological evaluation. Our main contribution is that one of our newly synthesized derivatives, 9c, performs better than the commercial reference suberoylanilide hydroxamic acid.
基于亚硝基苯胺羟肟酸(商业上称为Vorinostat©)的一般结构药效团模型,我们合成了一系列新的吡咯[3,4-c]吡咯羟肟酸衍生物9a-c,作为抗癌药物的候选药物进行测试。通过两种方式评估其可能的生物活性:a)通过分子计算和量子反应性描述符进行计算表征;b)生物测定。通过分子对接和密度泛函理论计算来评估我们新合成的吡咯[3,4-c]吡咯羟肟酸衍生物的结合特性,以蛋白质数据库中可用的组蛋白去乙酰化酶同工型作为生物靶点。此外,为了表征改变我们在设计药物模型时改变的官能团的影响,并改进结合能的评估,计算了概念密度泛函理论反应性描述符,以使新药与组蛋白活性位点相互作用的能力合理化。我们的研究结果表明,新合成的衍生物9c与生物靶点表现出最好的能量耦合,并且密度泛函理论描述符的值更有利于与活性位点相互作用。使用三种不同的技术进行了抗癌候选药物的生物学试验:i)对两种乳腺癌细胞系的抗增殖活性;ii)组蛋白H3乙酰化;iii) DNA损伤。对组蛋白去乙酰化酶进行对接研究。这些酶的生物学功能是组蛋白的去乙酰化。我们分析了两种细胞系中组蛋白乙酰化的水平。计算结果与生物学评价结果吻合较好。我们的主要贡献是我们新合成的衍生物之一,9c,比商业参考亚甲基苯胺羟肟酸性能更好。
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引用次数: 2
Luminescence Based Detection of Trinitrophenol and Aromatic Organophosphorous Pesticides Using a Coordination Polymer 基于配位聚合物的三硝基苯酚和芳香有机磷农药的发光检测
Pub Date : 2018-01-30 DOI: 10.29356/JMCS.V61I4.464
R. Kaur, Manmohan Chhibber, Partha Mahata, S. Mittal
The fluorescent properties of a coordination polymer (CP), 1, were used as turn-on and turn-off detector for nitroaromatics and organophosporus pesticides respectively. Compound 1 exhibits exceptionally high efficiency for the detection of 2,4,6-trinitrophenol (TNP) through luminescence quenching with a quenching constant [KSV] value of 2.30 X 105 M-1, highest among the known coordination polymers. Minimum detection limit achieved by the proposed method was 43 ppb. This emission property of 1 was also used successfully to detect triazophos and chlorpyrifos, aromatic organophosphorus pesticides, which enhanced the emission intensity by 238% and a red shift of ~70 nm in case of former. Non aromatic pesticides like malathion and acephate did not show any increase in the emission intensity. Minimum detection limits for triazophos and chlorpyrifos, aromatic organophosphorus pesticides, were 0.6 and 0.7 ppm respectively.
利用配位聚合物(CP) 1的荧光特性分别作为硝基芳烃和有机磷农药的开启和关闭检测器。化合物1对2,4,6-三硝基苯酚(TNP)的发光猝灭效率极高,猝灭常数[KSV]值为2.30 X 105 M-1,是已知配位聚合物中最高的。该方法的最低检测限为43 ppb。利用1的这种发射特性,成功地检测了三唑磷和毒死蜱这两种芳香有机磷农药,前者的发射强度提高了238%,红移约70 nm。马拉硫磷和甲胺磷等非芳香农药的排放强度没有增加。芳香有机磷农药三唑磷和毒死蜱的最低检出限分别为0.6和0.7 ppm。
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引用次数: 5
Non-linear Optical Response of Phenoxazine-based Dyes: Molecular Engineering of Thiadiazole Derivatives as π-spacers 吩恶嗪基染料的非线性光学响应:噻二唑衍生物π-间隔剂的分子工程
Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.352
Muhammad Ramzan Saeed Ashraf Janjua
In this article, various dyes have been quantum chemically designed which are based on A-π-D-π-A structural configuration. The main objective of this work is to study the effect of electron deficient thiadiazole derivatives as the π-spacers. The role of these π-spacers in phenoxazine-based dyes have been studied through electronic, non-linear optical (NLO) and absorption properties. The electronic structures, absorption spectra and NLO response were calculated by employing quantum chemical methods. The results reveal that the polarizability ( α ) and hyperpolarizability ( β ) remarkably increase from dye 1 to dye 5 . As compared to model of dye 1 , dyes 2-5 have shown red-shifted absorption spectra and low band gaps.
本文以A-π-D-π-A为结构构型,用量子化学方法设计了多种染料。本工作的主要目的是研究缺电子噻二唑衍生物作为π间隔剂的影响。通过电子、非线性光学和吸收性能研究了这些π-间隔剂在苯恶嗪基染料中的作用。利用量子化学方法计算了其电子结构、吸收光谱和NLO响应。结果表明,从染料1到染料5,极化率(α)和超极化率(β)显著增加。与染料1模型相比,染料2-5表现出红移吸收光谱和低带隙。
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引用次数: 5
Synthesis of (E)-(4-(Aryl)phenyl)(3-(2-(1-phenyl-3-(thiophen-2-yl)-1Hpyrazol-4-yl)vinyl)benzofuran-2-yl)methanones by Claisen Schmidt-Suzuki Cross Coupling and their Antibacterial and Antifungal Activity clisen Schmidt-Suzuki交叉偶联法合成(E)-(4-(芳基)苯基)(3-(2-(1-苯基-3-(噻吩-2-基)-1吡唑-4-基)乙烯基)苯并呋喃-2-基)甲烷及其抑菌抑菌活性
Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.342
A. Dongamanti, M. Ziauddin, B. Lakshmi, M. Sarasija
A series of ten novel ( E )-(4-(aryl)phenyl)(3-(2-(1-phenyl-3- (thiophen-2-yl)-1 H -pyrazol-4-yl)vinyl)benzofuran-2-yl)methanones ( 7a-j ) derivatives were prepared by traditional Claisen-Schmidt and Suzuki cross-coupling reaction under conventional and microwave irradiation conditions. The structures of all the newly synthesized compounds were established on the basis of FTIR, 1 H NMR, 13 C NMR, mass spectral data and elemental analysis. The products were assayed for their in vitro antibacterial activity against different types of bacterial strains. Further the antifungal activity was examined by inhibitory action against three fungal strains such as Aspergillus niger , Aspergillus flavus and Fusarium oxysporum .
采用传统的Claisen-Schmidt和Suzuki交叉偶联反应,在常规和微波辐照条件下制备了10个新的(E)-(4-(芳基)苯基)(3-(2-(1-苯基-3-(噻吩-2-基)-1 H -吡唑-4-基)乙烯基)苯并呋喃-2-基)甲烷(7a-j)衍生物。根据FTIR、1h NMR、13c NMR、质谱数据和元素分析确定了所有新合成化合物的结构。测定产物对不同类型细菌的体外抑菌活性。进一步通过对黑曲霉、黄曲霉和尖孢镰刀菌的抑菌作用,考察了其抑菌活性。
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引用次数: 0
The Folded Conformation of Perezone Revisited. Long Range nOe Interaction in Small Molecules: Interpretable Small Signals or Useless Large Artifacts? 复盖带的折叠构象。小分子的远程nOe相互作用:可解释的小信号还是无用的大伪影?
Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.343
Elizabeth Reyes-López, B. Quiroz-García, Pablo Carpio‐Martínez, J. Jiménez‐Barbero, F. Cortés‐Guzmán, N. Esturau-Escofet, G. Cuevas
The nuclear Overhauser effect (nOe) is a consequence of the cross-relaxation and it involves the transfer of nuclear spin polarization from one population to another intra or inter-molecularly. It is generally accepted that a proton-proton distance between 4 and 5 A is the upper limit for the occurrence of measurable nOe´s in small molecules. However, we herein show how detectable nOe´s may, in fact, take place between alkyl groups of quinones with substitutions at 1-4 relative positions, showing distances longer than 6 A. Although the signals of interest are very small, of the order of 1% of a normal nOe, so a priori are considered artifacts originated by decoupling modulation, they maintain, properties that make them interesting and give them coherence as interpretable signals. If the signals of interest are not artifacts these observations represent an important breakthrough with impact on the standard protocols that are commonly used for determination of molecular structure and conformation.
核Overhauser效应(nOe)是交叉弛豫的结果,它涉及核自旋极化在分子内或分子间从一个居群转移到另一个居群。人们普遍认为,质子-质子之间的距离在4 - 5a之间是小分子中可测量nOe的上限。然而,我们在这里展示了可检测到的nOe´s实际上是如何发生在醌的烷基之间,在1-4个相对位置上取代,显示距离超过6 A。虽然感兴趣的信号非常小,只有正常nOe的1%,所以先验地被认为是由去耦调制产生的工件,但它们保持着使它们有趣的特性,并赋予它们作为可解释信号的相干性。如果感兴趣的信号不是伪影,这些观察结果代表了一个重要的突破,对通常用于确定分子结构和构象的标准方案产生了影响。
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引用次数: 6
A Green and Simple Protocol one-pot Biginelli Condensation using Dicalcium Phosphate as Reusable Catalyst 以磷酸二钙为可重复使用催化剂的一锅比奇内利缩合绿色简易方案
Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.347
Z. Benzekri, R. Benhdidou, S. Hamia, H. Serrar, S. Boukhris, B. Sallek, A. Hassikou, A. Souizi
Dicalcium phosphate dihydrate (DCPD) was used as a green and reusable catalyst in order to synthesized two important categories of heterocycles, 3,4-dihydropyrimidin-2-ones and 3,4-dihydropyrimidin-2-thiones. The advantages of our method are as follow: short reaction times, green process, reduced environmental hazards and high isolated yield of products.
以二水合磷酸二钙(DCPD)为催化剂,合成了两类重要的杂环化合物3,4-二氢嘧啶-2-酮和3,4-二氢嘧啶-2-硫酮。该方法具有反应时间短、工艺绿色、环境危害小、产品分离收率高等优点。
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引用次数: 6
A Green Synthesis of 3, 4-Dihydropyrimidin-2(1H)-ones via One-Pot Multi-Component Reaction by Using Cuttlebone as a Natural Catalyst under Solvent-Free Conditions 无溶剂条件下,以海螵蛸为天然催化剂,一锅多组分反应绿色合成3,4 -二氢嘧啶-2(1H)- 1
Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.350
Nooshin Firoozeh, S. Rezazadeh, C. Izanloo
In this paper, an efficient, green and eco-friendly method for synthesis of 3,4-dihydropyrimidin-2(1 H )-ones via one-pot multi-component reaction of aldehydes, urea and ethyl acetoacetate is shown at the presence of cuttlebone as an effective, reusable and natural heterogeneous catalyst. The advantages of this method are short reaction times, high yields, simple work-up, and reusable natural catalysts. The structure of cuttlebone was characterized by FT-IR spectrum, scanning electron microscopy (SEM) and energy dispersive spectrometer (SEM-EDS).
本文介绍了一种高效、绿色、环保的合成3,4-二氢嘧啶-2(1 H)- 1的方法,该方法采用醛、尿素和乙酰乙酸乙酯为原料,在海螵蛸作为有效、可重复使用的天然多相催化剂的条件下,通过一锅多组分反应合成了3,4-二氢嘧啶-2(1 H)- 1。该方法的优点是反应时间短,收率高,处理简单,天然催化剂可重复使用。采用红外光谱(FT-IR)、扫描电镜(SEM)和能谱仪(SEM- eds)对海螵蛸的结构进行了表征。
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引用次数: 3
Preparation of Modified nano-SiO2 by Bismuth and Iron as a novel Remover of Methylene Blue from Water Solution 铋和铁制备改性纳米二氧化硅作为水溶液中亚甲基蓝的新型去除剂
Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.351
F. Salimi, Keivan Tahmasobi, C. Karami, A. Jahangiri
Modified nano-silica with Bismuth and Iron adsorbent was synthesized to be used as an effective adsorbent material for methylene blue (MB) removal from water solution. The prepared samples were characterized using SEM, FTIR, XRD and TEM. The effect of experimental parameters such as pH, contact time and initial concentration on adsorption treatment were studied. Results indicated that the optimum conditions for maximum adsorption of 20 mg/L MB were: contact time of 20 minutes, pH= 5-6 and 8 gr/L adsorbent, the remaining MB in solution was 1.75%. Langmuir and Freundlich isotherms were employed to model the experimental results and the Freundlich isotherm was the best-fitting models for the experiment results. The kinetic data were also analyzed through pseudo-first-order and pseudo-second-order models. The pseudo-second-order kinetic model well depicted the kinetics of dyes adsorption on adsorbent.
合成了含铋和铁的改性纳米二氧化硅,作为去除水中亚甲基蓝(MB)的有效吸附材料。采用SEM、FTIR、XRD和TEM对制备的样品进行了表征。研究了pH、接触时间、初始浓度等实验参数对吸附处理的影响。结果表明,对20 mg/L MB的最佳吸附条件为:接触时间20 min, pH= 5-6,吸附剂为8 gr/L,溶液中MB残留量为1.75%。采用Langmuir等温线和Freundlich等温线对实验结果进行建模,Freundlich等温线是最适合实验结果的模型。通过拟一阶和拟二阶模型对动力学数据进行了分析。拟二级动力学模型较好地描述了染料在吸附剂上的吸附动力学。
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引用次数: 33
Synthesis, Characterization and Heavy Metal Ion Adsorption Behavior of Imidazole-Based Novel Polyamides and Polyimides 咪唑基新型聚酰胺和聚酰亚胺的合成、表征及重金属离子吸附行为
Pub Date : 2017-10-26 DOI: 10.29356/JMCS.V61I3.349
B. Soleimani, M. Taghavi, M. Ghaemy
Imidazole-based polyamides (PA)s and polyimides (PI) s were prepared from condensation of a new aromatic heterocyclic diamine, 4,4›(4,4›-(2-(4-(triflouromethyl)phenyl)-1H-imidazole-4,5-dyl)bis(4,1-phenylen))bis(oxy)bis(3-(4,5-diphenyl-1H-imidazole-2-yl)aniline), with various diacids and dianhydrides, respectively. The structure of diamine, PAs and PIs were fully characterized by using elemental analysis, FT-IR, 1 H NMR and 13 C NMR techniques. Also, adsorption capability of these polymers for removal of heavy metal ions such as Co 2+ , Cr 3+ , Cd 2+ , Hg 2+ and Pb 2+ from aqueous solutions was also tested at pH 7-8. The PAs and PIs showed good solubility in aprotic polar organic solvents with high thermal stability exhibiting the glass transition temperatures (T g )s and 10% weight loss temperatures (T 10 %) in the range of 220-286 °C and 383-435 °C for PAs and 251-307 °C and 407-512 °C for PIs.
以新型芳香杂环二胺4,4›(4,4›-(2-(4-(三氟甲基)苯基)- 1h -咪唑-4,5-基)双(4,1-苯基)双(氧)双(3-(4,5-二苯基- 1h -咪唑-2-基)苯胺为原料,分别与各种二酸和二酐缩合制备了咪唑基聚酰胺(PA)s和聚酰亚胺(PI) s。采用元素分析、FT-IR、1h NMR和13c NMR等技术对二胺、PAs和pi的结构进行了表征。同时,在pH 7 ~ 8的条件下,测试了聚合物对Co 2+、Cr 3+、Cd 2+、Hg 2+、Pb 2+等重金属离子的吸附能力。PAs和pi在非质子极性有机溶剂中具有良好的溶解度,具有较高的热稳定性,PAs的玻璃化转变温度为220 ~ 286℃和383 ~ 435℃,pi的失重温度为251 ~ 307℃和407 ~ 512℃。
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引用次数: 7
期刊
Revista de la Sociedad Química de Mexico
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