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Synthesis, Characterization and Theoretical Insights into Molecular Properties of 2-(4-fluorophenyl)-4H-chromen-4-one 2-(4-氟苯基)- 4h - chromen4 -one的合成、表征及分子性质的理论研究
Pub Date : 2021-04-20 DOI: 10.30799/JACS.235.21070201
R. S. Shinde
Flavone scaffold is one of the most often perceived parts in biologically active organic compounds. In light of this, a flavone; 2-(4-fluorophenyl)-4H-chromen-4-one (FPC) has been synthesized, characterized and studied by using density functional theory (DFT) at B3LYP/6-31G(d,p) basis set. The geometry of the FPC molecules has been optimized by using B3LYP/6-31G(d,p) basis set and in-depth structural analysis on bond lengths and bond angles has been discussed. The HOMO-LUMO analysis and various quantum chemical parameters are computed and discussed for the better understanding of chemical behaviour of the title molecule. Molecular electrostatic potential (MEP) surface investigation is presented to understand the reactivity sites of the title molecule.
黄酮支架是生物活性有机化合物中最常见的组成部分之一。鉴于此,一种黄酮;采用密度泛函理论(DFT)在B3LYP/6-31G(d,p)基集上合成了2-(4-氟苯基)- 4h -chromen-4-one (FPC),并对其进行了表征和研究。利用B3LYP/6-31G(d,p)基集对FPC分子的几何结构进行了优化,并对键长和键角进行了深入的结构分析。为了更好地理解标题分子的化学行为,计算和讨论了HOMO-LUMO分析和各种量子化学参数。通过分子静电势(MEP)表面研究来了解标题分子的反应位点。
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引用次数: 1
DFT Exploration on Molecular Characteristics of 6-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate 6-甲基-2-氧-4-苯基-1,2,3,4-四氢嘧啶-5-羧酸盐分子特性的DFT探索
Pub Date : 2021-04-09 DOI: 10.30799/JACS.236.21070105
Abhijit R. Bukane, B. Jagdale
Present investigation deals with the synthesis and density functional theory study (DFT) of a Biginelli adduct; 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (MOPTHPC). The synthesis of a MOPTHPC has been carried out by the reaction of benzaldehyde, ethyl acetoacetate and urea in ethanol 70-80 ℃ under stirring condition in presence of catalytic amount of sulfamic acid. The structure of a synthesized chalcone is affirmed on the basis of 1H NMR and 13C NMR. The geometry of a MOPTHPC is optimized by using the density functional theory method at the B3LYP/6-311G(d,p) basis set. The optimized geometrical parameters like bond length and bond angles have been computed. Quantum chemical parameters have been determined and examined. Molecular electrostatic surface potential (MESP) surface plot analysis has been carried out at the same level of theory. Mulliken atomic charge study is also discussed in the present study.
本文研究了一种Biginelli加合物的合成及其密度泛函理论研究。6-methyl-2-oxo-4-phenyl-1, 2、3、4-tetrahydropyrimidine-5-carboxylate (MOPTHPC)。以苯甲醛、乙酰乙酸乙酯和尿素为原料,在70 ~ 80℃的乙醇中,在氨基磺酸的催化作用下,在搅拌条件下合成了MOPTHPC。经1H NMR和13C NMR确证了所合成查尔酮的结构。采用密度泛函理论方法,在B3LYP/6-311G(d,p)基集上对MOPTHPC的几何结构进行了优化。对优化后的键长、键角等几何参数进行了计算。量子化学参数已被确定和检验。分子静电表面势(MESP)表面图分析已在同一理论水平上进行。本文还讨论了Mulliken原子电荷的研究。
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引用次数: 4
Application of Digital Image Processing to Determine the Properties of Aggregates and Soil using MATLAB: A Case Study 基于MATLAB的数字图像处理在测定团聚体和土壤性质中的应用——以实例为例
Pub Date : 2021-04-04 DOI: 10.30799/JACS.234.21070104
M. Bathula, Saisantosh Vamshi Harsha Madiraju
Article history: Received 16 February 2021 Accepted 08 March 2021 Available online 04 April 2021 The vital physical characteristics of aggregates used in engineering and for interpretation of the genesis of naturally occurring sediment are shape and size of rocks. The mineralogical and physical composition of the rock is necessary to cater to the interaction within bounded space and soundings. Several image processing programs are available to measure the size and shape of various types of objects. The accuracy and reproducibility of the results of these imaging methods could be bettered. This paper aims to determine the aggregate dimension and volume to space behaviors through image processing tools. This study is extended investigation of the coarse aggregate shape properties such as area, volume, center of gravity (CG), elongation and flakiness index. Also, this paper discuss the development of an easy to use image processing tool to determine the shrinkage of soils due to lack of moisture content either because of natural ways/artificial ways. Two different types of soils including first sample near the SNU lake and second sample near Business Management School at Shiv Nadar University (SNU), India were collected. The samples were oven-dried over a period and shrinkage values were determined by Digital Image Processing (DIP) using MATLAB. The results are compared to wax-water method (manual method) results of shrinkage. The properties found by DIP method are reasonably agreeable for multiple aggregates and minor percentage differences in the soil shrinkage results.
文章历史:接收2021年2月16日接受2021年3月8日在线提供2021年4月4日用于工程和解释自然发生的沉积物成因的骨料的重要物理特性是岩石的形状和大小。岩石的矿物学和物理组成是必要的,以满足有限空间和测深的相互作用。有几个图像处理程序可用于测量各种类型物体的大小和形状。这些成像方法的结果的准确性和再现性都有较好的提高。本文旨在通过图像处理工具确定集合维度和体积对空间的行为。本研究是对粗骨料的形状性能,如面积、体积、重心、伸长率和片状指数的扩展研究。此外,本文还讨论了一种易于使用的图像处理工具的开发,以确定由于自然方法/人工方法缺乏水分而导致的土壤收缩。在印度希夫纳达尔大学(Shiv Nadar University, SNU)经营管理学院附近收集了两种不同类型的土壤样品,其中第一种样品靠近SNU湖,第二种样品靠近印度希夫纳达尔大学(SNU)经营管理学院。将样品烘干一段时间后,利用MATLAB通过数字图像处理(DIP)确定收缩率。结果与蜡水法(手工法)的收缩率结果进行了比较。DIP方法所发现的特性对于多个团聚体是相当一致的,并且土壤收缩结果的百分比差异很小。
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引用次数: 1
Anticounterfeiting Technology – A Luminescent Path: Short Review 防伪技术——一条发光的道路:简短回顾
Pub Date : 2021-03-10 DOI: 10.30799/JACS.233.21070103
Jeyarajan Helen Ratna Monica, Jyoti, Pranav Y.
Article history: Received 08 February 2021 Accepted 20 February 2021 Available online 10 March 2021 In the recent years, there are number of problems related to counterfeit in drug industry, banking industry, insurance sector and range of products including fake university degrees, documents etc. There are number of products, which can be easily duplicated by simple processes and the product seems original that nobody doubts. Even the counterfeit of currency is also a main problem in world’s economy. So there are number of anti-counterfeiting technologies including electronic combat mechanism are available in the market to prevent these antisocial activities. Printing ink is very useful as per the security purpose to write down confidential documents or sign. Fluorescent material-based inks can be difficult to counterfeit and relatively easier to handle. This ink has diverse properties in different materials so that it can be a very good option to frame an anticounterfeiting technique. This article explains about the brief overview of anticounterfeiting technology and different methods of it. It also explains the applications of fluorescent based security ink to prevent the counterfeiting of the products and documents. This can be a reliable source for the security purpose to make the confidential documents secure. The review article also describes the concept of luminescence and its applicability for further development in various sectors.
文章历史:收到2021年2月8日接受2021年2月20日在线提供2021年3月10日近年来,在药品行业,银行业,保险业和产品范围(包括假大学学位,文件等)中存在许多与假冒相关的问题。有许多产品,可以很容易地通过简单的工艺复制,产品似乎是原创的,没有人怀疑。甚至伪钞也是世界经济中的一个主要问题。因此,市场上有许多防伪技术,包括电子对抗机制,以防止这些反社会活动。打印墨水是非常有用的,根据安全目的,写下机密文件或签署。基于荧光材料的油墨很难伪造,而且相对容易处理。这种油墨在不同的材料中具有不同的性能,因此它可以成为框架防伪技术的一个很好的选择。本文简要介绍了防伪技术的概况和不同的防伪方法。介绍了荧光防伪油墨在防伪产品和防伪文件方面的应用。这可以作为安全目的的可靠来源,使机密文件安全。本文还介绍了发光的概念及其在各个领域进一步发展的适用性。
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引用次数: 3
Assessment of Physicochemical Properties and Mineral Compositions of Almond (Prunus amygdalus) Gum of Libyan Origin 利比亚产杏仁(Prunus amygdalus)胶的理化性质和矿物成分的评价
Pub Date : 2021-02-07 DOI: 10.30799/JACS.232.21070102
M. Awad, Aborawi M. Elgornazi, N. Soleiman
Twenty-five authentic samples of Prunus amygdalus gum samples were collected from five different locations in northwest of Libya. Different physicochemical methods were used to characterize this type of gum samples. The mean values of the moisture ranged from 12.55 to 14.93%, ash mean values 4.03 to 4.62%, pH 3.89 to 4.40, W.H.C 52.85 to 60.0%, and O.H.C 136.2 to 156.3%. Solubility of Prunus amygdalus gum showed that it had low solubility in distilled water with the mean values ranged from 20.01 to 35.40%, but it dissolved perfectly in alkali media where solubility increased to 96.3% in 0.05 M Na2CO3. The study exhibited that the mean values of cationic concentration in %(w/w) such as calcium was ranged from 0.552 to 0.585, potassium 0.402 to 0.505, iron 0.0975 to 0.1125, and sodium 0.064 to 0.079, which indicates that Ca has the highest concentration of metallic ions present. Atomic absorption method indicate that all samples contain traces of elements, Li, Cr, Mn, Ni, Zn, Pb, Hg, and Cd. The main functional groups recorded from FTIR spectrum included bands at 3293 cm-1 (O-H in carboxylic group), 1601.77 cm-1 (C=O, amide N-H bend, and C=C), 1357.53 cm-1 (CH3-, and C-O-H in- plane bending vibration), and 1025.74 cm-1 (C-O stretching).
在利比亚西北部的五个不同地点收集了25个真实的杏仁桃树胶样本。不同的物理化学方法被用来表征这类口香糖样品。水分平均值为12.55 ~ 14.93%,灰分平均值为4.03 ~ 4.62%,pH值平均值为3.89 ~ 4.40,水温平均值为52.85 ~ 60.0%,水温平均值为136.2 ~ 156.3%。杏核胶的溶解度在蒸馏水中溶解度较低,平均值为20.01 ~ 35.40%,但在碱介质中溶解度较好,在0.05 M Na2CO3中溶解度可达96.3%。研究表明,钙、钾、铁、钠等阳离子浓度的平均值(w/w)为0.552 ~ 0.585,钾为0.402 ~ 0.505,铁为0.0975 ~ 0.1125,钠为0.064 ~ 0.079,表明钙的金属离子浓度最高。原子吸收分析表明,样品中均含有微量元素Li、Cr、Mn、Ni、Zn、Pb、Hg和Cd。FTIR光谱记录的主要官能团包括3293 cm-1(羧基O- h)、1601.77 cm-1 (C=O、amide N-H弯曲和C=C)、1357.53 cm-1 (CH3-和C-O- h平面弯曲振动)和1025.74 cm-1 (C-O拉伸)。
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引用次数: 1
Electrodeposition of Zn-Co Alloy from an Acid Sulphate Bath Containing Triethanolamine and Thiaminehydrochloride 在含有三乙醇胺和盐酸硫胺的酸性硫酸盐浴中电沉积Zn-Co合金
Pub Date : 2021-01-17 DOI: 10.30799/JACS.228.21070101
V. Narasimhamurthy, L. H. Shivashankarappa
Article history: Received 07 December 2020 Accepted 27 December 2020 Available online 17 January 2021 Electrodeposition of Zn-Co alloy from an acid sulphate bath has been carried out in this research work. The effects of metal ion ratio in the bath, pH current density, temperature, stirring, thickness and concentrations of triethanolamine and thiaminehydrochloride on the alloy composition and on cathodic current efficiency have been investigated. The deposition potentials of Zn-Co alloy are less noble of zinc and cobalt. The structure of Zn-Co alloy was investigated by X-ray diffraction indicates zinc structure. The surface morphology of alloy deposits is found to depend on the percentage of cobalt in the alloy. Under the optimum operating conditions, Zn-Co alloy deposition follows anomalous co-deposition.
文章历史:收到2020年12月07日接受2020年12月27日在线提供2021年1月17日在酸性硫酸盐浴中电沉积Zn-Co合金进行了这项研究工作。考察了镀液中金属离子比、pH电流密度、温度、搅拌、厚度、三乙醇胺和盐酸硫胺浓度等因素对合金组成和阴极电流效率的影响。锌钴合金的沉积电位较低。x射线衍射分析表明,Zn-Co合金的组织为锌组织。合金镀层的表面形貌取决于合金中钴的含量。在最佳操作条件下,Zn-Co合金反常共沉积。
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引用次数: 0
Short Review on Printing Ink Technology to Prevent Counterfeit of the Products 浅谈防止产品假冒的油墨技术
Pub Date : 2020-12-31 DOI: 10.30799/jacs.227.20060401
Pranav Y. Dave
In the recent world, there are number of problems related to counterfeit of the different products. In another way, there are number of products, which can be easily duplicated by simple processes and the product is accurate and precise. Even the counterfeit of currency is also a main problem in world’s economic. So from both ways, the terrorist activities are increasing to destroy the country in economical way. Also, there are number of sectors, which can be effected due to this reason like duplication of electronic products, duplication of food products, duplication of automobile products, duplication of currency, etc. So there are number of anti-counterfeiting technologies and to fabricate different fluorescent ink is one of the techniques to prevent the counterfeiting process. In this review article, the fabrication of ink explains. Printing ink is very useful as per the security purpose to write down confidential documents or sign. Fluorescent material based ink can be difficult to counterfeit and also costly. Even the ink has diverse properties to apply in different sectors. The article also explains which properties ink must have for prevention. It is also described that how fluorescent material based ink can help in different sectors and how it is helping and a part of anticounterfeiting technology nowadays.
在最近的世界上,有许多问题与不同产品的假冒有关。另一种方式是,产品数量多,简单的工艺就可以很容易地复制,产品准确、精密。甚至伪钞也是世界经济中的一个主要问题。因此,从这两个方面来看,恐怖主义活动正在增加,以经济方式摧毁国家。此外,由于这个原因,有许多部门可以受到影响,如电子产品的复制,食品的复制,汽车产品的复制,货币的复制等。因此有许多防伪技术,而制造不同的荧光油墨是防伪技术之一。本文综述了油墨的制备方法。打印墨水是非常有用的,根据安全目的,写下机密文件或签署。基于荧光材料的油墨很难伪造,而且价格昂贵。即使油墨具有不同的性能,适用于不同的行业。文章还解释了油墨必须具有哪些特性才能预防。本文还介绍了荧光材料基油墨如何在不同领域发挥作用,以及它如何成为当今防伪技术的一部分。
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引用次数: 4
Physico-Chemical Properties of Zn-Fe Alloy Deposits from an Acid Sulphate Bath Containing Triethanolamine 含三乙醇胺硫酸浴锌铁合金镀层的物理化学性质
Pub Date : 2020-12-15 DOI: 10.30799/jacs.226.20060301
V. Narasimhamurthy, L. H. Shivashankarappa
The composition, properties, structure and morphology of electrodeposited Zn-Fe alloy deposits obtained from an acid sulphate bath containing triethanolamine have been investigated. A bath containing less zinc (20%) produced an alloy deposit with higher zinc content (80%), i.e. anomalous co-deposition process. The composition of alloy remained constant with pH of the plating bath and thickness of the alloy deposit. The cathodic current efficiency depends on plating variables. The shift in deposition potentials of Zn-Fe alloy is a chief cause in the co-deposition process to produce alloy of varying composition. Phase structure determination by X-ray diffraction studies showed a wide variety of inter metallic phases. Zn-Fe alloy showed a superior corrosion resistance than zinc coatings. An alloy containing greater than 40% Fe showed a good paintability. Hardness of the alloy deposits increased with increase in iron content in the alloy. Smooth, uniform and fine grained deposits were obtained for the Zn-Fe alloy containing 20% Fe.
研究了在含三乙醇胺的硫酸液中电沉积锌铁合金镀层的组成、性能、组织和形貌。含锌量较低(20%)的镀液产生锌含量较高(80%)的合金沉积,即异常共沉积过程。合金成分随镀液pH值和镀层厚度的变化而变化。阴极电流效率取决于电镀变量。锌铁合金沉积电位的变化是共沉积过程中产生不同成分合金的主要原因。x射线衍射相结构测定表明,金属间相种类繁多。锌铁合金的耐蚀性优于锌镀层。含铁量大于40%的合金具有良好的可涂性。随着合金中铁含量的增加,合金镀层的硬度增大。含铁量为20%的Zn-Fe合金镀层光滑、均匀、晶粒细。
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引用次数: 0
Synthesis and Characterization of Polypyrrole (PPy) by In-situ Polymerization Technique 聚吡咯(PPy)的原位聚合合成及表征
Pub Date : 2020-09-09 DOI: 10.30799/jacs.224.20060203
Phalak Mrunalini, R. Waghulade, Y. Toda
This work reports synthesize of polypyrrole nano powder by chemical in-situ polymerization of pyrrole in aqueous solution and ammonium persulfate solution which acts as oxidant. It is characterized by X-ray diffraction (XRD), Fourier infra-red spectroscopy (FTIR) and scanning electron microscopy (SEM). The XRD spectrum reveals that the materials are amorphous in nature. FTIR analysis confirms that all peaks are the main characteristic of PPy. SEM analysis showed that the powder has a uniform granular morphology and the size varies from ∼500 nm to 1 μm. The micrograph of polypyrrole reveals the presence of globular particles. The formed particles are irregular in nature. The results show that the fibers are chemically formed as spherical nanostructures.
本文报道了吡咯在水溶液和过硫酸铵溶液中原位化学聚合合成聚吡咯纳米粉体。通过x射线衍射(XRD)、傅里叶红外光谱(FTIR)和扫描电子显微镜(SEM)对其进行了表征。XRD谱分析表明,材料为非晶态。FTIR分析证实,所有峰都是PPy的主要特征。SEM分析表明,该粉末具有均匀的颗粒状形貌,粒径从~ 500 nm到1 μm不等。聚吡咯的显微照片显示球状颗粒的存在。形成的粒子在性质上是不规则的。结果表明,纤维在化学上形成球形纳米结构。
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引用次数: 3
Synthesis and Characterization of Polyacrylic Acid Based Nano-Hybrid Polymers for Malachite Green Uptake 聚丙烯酸基孔雀石绿吸收纳米杂化聚合物的合成与表征
Pub Date : 2020-08-25 DOI: 10.30799/jacs.225.20060202
Ashish Kumar, G. Chauhan
Removal of malachite green from water bodies is an environmental concern of utmost priority. It requires adsorbents that can efficiently operate under real conditions. In view of this, a new polyacrylic acid based nano-hybrid polymer was synthesized by using sol-gel method in which acrylic acid acts as an organic part and tetraethoxysilane (TEOS) as an inorganic component. The new series of two other nano-hybrid polymers were also synthesized by using nanoparticles of iron oxide and titanium dioxide. The synthesized nano-hybrid polymers were extensively characterized using FTIR and XRD spectroscopic techniques. Further the synthesized nano-hybrid polymers were subjected to swelling studies with respect to different parameter such as time, temperature and pH. Malachite green was used as a cationic dye for studying the uptake behavior of synthesized polymers. Maximum retention capacity (MRC) and reusability of hybrid polymers were also evaluated up to ten cycles. The hybrid polymer, poly(AAc)/TEOS was more effective with high dye retention capacity.
从水体中去除孔雀石绿是一个最重要的环境问题。它要求吸附剂能在实际条件下有效运行。鉴于此,以丙烯酸为有机组分,以四乙氧基硅烷(TEOS)为无机组分,采用溶胶-凝胶法制备了一种新型聚丙烯酸基纳米杂化聚合物。利用氧化铁纳米粒子和二氧化钛纳米粒子合成了另外两种新型纳米杂化聚合物。利用FTIR和XRD光谱技术对合成的纳米杂化聚合物进行了广泛的表征。并对合成的纳米杂化聚合物在时间、温度、ph等不同参数下的溶胀特性进行了研究。以孔雀石绿为阳离子染料,研究了合成聚合物的吸附行为。最大保留容量(MRC)和混合聚合物的可重用性也进行了评估高达10个循环。杂化聚合物聚(AAc)/TEOS具有较高的留染能力。
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引用次数: 0
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