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Chemical, Electrochemical and Plasma Polymerization of Pyrrole-Aniline Copolymers and Their Characterization 吡咯-苯胺共聚物的化学、电化学和等离子体聚合及其表征
Pub Date : 2023-09-21 DOI: 10.9734/ajacr/2023/v14i3265
Hikmet Bora Sarikulak, Songül Şen Gürsoy
Pyrrole-aniline copolymers (poly(Py-co-Ani)) were synthesized using both three chemical, electrochemical and plasma polymerization methods. Comparison of the copolymers synthesized with three methods was investigated. Fourier transform infrared spectroscopy (FT-IR), thermogravymetric analysis (TG-DTA), scanning electron microscopy (SEM) and conductivity results confirmed that the poly(Py-co-Ani) copolymers were successfully obtained in all cases with some differences according to synthesis methods. It was found that plasma method enhanced the thermal stability of the poly(Py-co-Ani) copolymer. The first thermal decomposition temperatures of chemically, electrochemically and plasma polymerized copolymers are 210, 190 and 250 °C, respectively. However, the conductivity value of plasma polymerized copolymer (1,97x10-4 S.cm-1) is lower than that of chemical (4,40x10-4 S.cm-1) and electrochemical (3,14x10-4 S.cm-1) synthesized copolymers. According to findings chemical and electrochemical polymerization methods provides nearly the same properties to the copolymers. Plasma polymerization method provides better thermal properties to copolymer. The both three methods can be used for preparing the pyrrole and aniline copolymers.
采用化学、电化学和等离子体聚合三种方法合成了吡咯-苯胺共聚物(聚吡咯-苯胺)。对三种方法合成的共聚物进行了比较。傅里叶变换红外光谱(FT-IR)、热重分析(TG-DTA)、扫描电镜(SEM)和电导率测试结果证实,在合成方法不同的情况下,均成功制备了聚(Py-co-Ani)共聚物。结果表明,等离子体法提高了聚吡啶共聚物的热稳定性。化学、电化学和等离子体聚合共聚物的首次热分解温度分别为210℃、190℃和250℃。但等离子体聚合共聚物的电导率值(1,97 × 10-4 S.cm-1)低于化学合成共聚物(4,40 × 10-4 S.cm-1)和电化学合成共聚物(3,14 × 10-4 S.cm-1)。根据研究结果,化学聚合和电化学聚合方法使共聚物具有几乎相同的性能。等离子体聚合法为共聚物提供了更好的热性能。这三种方法均可用于制备吡咯-苯胺共聚物。
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引用次数: 0
Effect of ZnO Nanoparticles on the Kinetics and Photo-degradation of Certain Textile Effluent Dyes 氧化锌纳米颗粒对某些纺织废水染料动力学和光降解的影响
Pub Date : 2023-09-19 DOI: 10.9734/ajacr/2023/v14i2264
None Effiong J. F., None Boekom E. J., None Simon N., None Nyong A. E.
Untreated effluents especially in discharges from textiles and fabric industries, usually contain dyes. Synthetic dyes have adverse effects on all forms of life when discharged directly into the environment. This paper investigates the photo-degradation of a mixture of direct orange 39, chlorantine fast red 5B, Viscose Black B and direct sky blue K, all present in a real textile effluent based on the influence of ZnO photocatalyst dose and irradiation time at a specific UV power source. The photo-degradation experiments were conducted in a batch stirred photoreactor equipped with UV lamp of rated at 30 W, a magnetic stirring system and a thermometer. The photocatalyst used was zinc oxide nanopowder (ZnO) The results showed that changes in these parameters influenced the efficiency of the photo-degradation. The kinetic studies showed that the dyes degradation followed the Langmuir-Hinshelwood model that has been modified to accommodate reactions occurring at the solid-liquid interphase. At the catalyst dose of 0.5 g/l, the apparent first order rate constant, was 0.00411 ; but at 2.5 g/l, this reduced to . The best degradation was at the catalyst dose of 2.0 g/l with rate constant of .
未经处理的废水,特别是纺织和织物工业排放的废水,通常含有染料。当合成染料直接排放到环境中时,会对所有形式的生命产生不利影响。本文研究了氧化锌光催化剂剂量和特定紫外光源照射时间对纺织废水中直接橙39、氯碱耐晒红5B、粘胶黑B和直接天蓝K的光降解影响。在配备额定功率为30w的紫外灯、磁力搅拌系统和温度计的间歇式搅拌光反应器中进行光降解实验。以氧化锌纳米粉(ZnO)为光催化剂,研究结果表明,这些参数的变化会影响光降解效率。动力学研究表明,染料降解遵循Langmuir-Hinshelwood模型,该模型经过修改以适应发生在固液界面的反应。催化剂用量为0.5 g/l时,表观一级速率常数为0.00411;但是在2.5 g/l的浓度下,这个就变成。催化剂用量为2.0 g/l时,降解效果最佳,速率常数为。
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引用次数: 0
Improvement Study of Hydrometallurgical Treatment Process for Li-ion Batteries Waste 锂离子电池废弃物湿法冶金处理工艺改进研究
Pub Date : 2023-09-06 DOI: 10.9734/ajacr/2023/v14i2263
Nango Gaye, Rokhaya Gueye, Gorgui Awa Seck, M. Balde, M. Sarr, Alassane Traoré, Ngoné Diouf, Youssou Ndao, El Hadj Ibrahima Thiam, M. Diaw
This study concerned the search for a method aimed at improving the safety of the treatment of Li-ion (Lib) battery waste. It consisted in the extraction of the electrolyte from used Libs by methanol before the hydrometallurgical treatment. As a result, the infrared extracts characterization, after concentration, revealed the presence of characteristic vibrations of organic functions or chemical bonds other than those of the methanol used, prompting the search for other constituents (P, F, Li) generally found in the electrolyte compositions of Lib. Furthermore, the pretreated cathodes are cut and subjected to selective leaching with 4N NaOH for 60 minutes according to a liquid/solid ratio L/S=10 L/Kg at ambient temperature. Alkaline leachates and black residues were quantified by X-ray fluorescence and results showed higher recovery rates for aluminum. It thus seemed that the pretreatment of the cathodic samples decreased the leaching rates. In addition, the pre-treatment of the samples has been shown to reduce the polluting nature of selective leaching, and the extraction of the electrolyte by methanol allowed the recovery of copper at the anode without any hydrometallurgical treatment.
本研究旨在寻找一种旨在提高锂离子(Lib)电池废料处理安全性的方法。它包括在湿法冶金处理前用甲醇从废lib中提取电解液。结果,红外萃取物的表征,在浓缩后,揭示了除了使用的甲醇之外的有机功能或化学键的特征振动的存在,促使人们寻找通常在Lib的电解质组成中发现的其他成分(P, F, Li)。然后,将预处理后的阴极切割,在常温下按液固比L/S=10 L/Kg,用4N NaOH选择性浸出60分钟。碱性渗滤液和黑色残留物的x射线荧光定量,结果表明铝的回收率较高。因此,阴极样品的预处理似乎降低了浸出率。此外,样品的预处理已被证明可以减少选择性浸出的污染性质,并且用甲醇提取电解质可以在阳极处回收铜,而无需任何湿法冶金处理。
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引用次数: 0
Assessment of the Physicochemical and Bacteriological Content of Some Drinking Water Sources in Jos South LGA in Northern Senatorial District of Plateau State Nigeria 尼日利亚高原州北部参议院区Jos South LGA部分饮用水源理化和细菌含量评价
Pub Date : 2023-08-28 DOI: 10.9734/ajacr/2023/v14i2261
Chukwu Anthonia C., Zipporah Duguryil P., Gambo Nanbol N., S. Lubis, Denji Kitka B.
Drinking water is hardly found 100% pure in nature due to human activities and other natural factors. Many diseases in developing countries are caused by drinking contaminated water. Water samples collected were analyzed by automated instrumental methods prescribed by standard methods for the analysis of water and wastewater and the United State Environmental Protection Agency (USEPA). The results showed SO42- range  from ND to 60.00mg/L; pH 5.27 to 6.79; NO3- 1.19-11,64 mg/L; PO42- 10.12 to 352.00mg/L;  Cd range from 0.011± 0.00 to 0.032 ± 0.00mg/L; Ni, from ND to 0.04 mg/L; Cr, ND to 0.686 ± 0.07mg/L; Pb ND to 0.34 ± 0.01mg/L, total bacteria count TaBC, 1.5 x 104 to 8.5 x 104 CFU/mL in the samples used. The calculated average daily intake (ADI) for Cd, Ni, Cr and Pb were within acceptable limits while the hazard quotients (HQ) for all the metals were >1, signifying that the population would experience non-cancer risks due to exposure to these metals in drinking water. The bacteriological study of the water samples also revealed that the water samples were all polluted with bacteria and coliforms. From the foregoing, these drinking water sources, therefore require treatment before consumption to minimize or avoid the incidences of water-related diseases.
由于人类活动和其他自然因素的影响,在自然界中很难找到100%纯净的饮用水。发展中国家的许多疾病都是由饮用受污染的水引起的。收集的水样通过水和废水分析标准方法和美国环境保护署(USEPA)规定的自动化仪器方法进行分析。结果表明:SO42-在ND ~ 60.00mg/L范围内;pH 5.27 ~ 6.79;NO3- 1.19-11,64 mg/L;PO42- 10.12 ~ 352.00mg/L;Cd范围0.011±0.00 ~ 0.032±0.00mg/L;Ni,从ND到0.04 mg/L;Cr、ND为0.686±0.07mg/L;所用样品的Pb ND为0.34±0.01mg/L,细菌总数TaBC为1.5 × 104 ~ 8.5 × 104 CFU/mL。Cd、Ni、Cr和Pb的计算平均日摄入量(ADI)在可接受范围内,而所有金属的危害商(HQ)均>1,表明人群因暴露于饮用水中这些金属而产生非癌症风险。水样的细菌学研究也表明,水样均受到细菌和大肠菌群的污染。综上所述,这些饮用水源需要在使用前进行处理,以尽量减少或避免与水有关的疾病的发生。
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引用次数: 0
Theoretical Investigations of the Crystal Structures and Molecular Energetics of High Quality Silicon Carbide (β-SiC) Precursor Compound 1,4-bis(trimethylsilyl)benzene 优质碳化硅(β-SiC)前驱物1,4-二(三甲基硅基)苯晶体结构和分子能量学的理论研究
Pub Date : 2023-08-28 DOI: 10.9734/ajacr/2023/v14i2260
Anant Babu Marahatta
Over the last decades, the rapidly growing theoretical methods have revolutionized whole scientific paradigm, developed state-of-art analyses, and created substantial computational platforms through the huge support of outstanding mathematical algorithms. The self-consistent-charge density-functional based tight-binding (SCC-DFTB) scheme is one of them that offers versatile and efficient quantum mechanical calculations with some unique features compatible especially to the crystalline solid even at low computational resources. Its effective parametrizations and computational implementations under the Gaussian standardized interface as an "External program" via the users' script (Gaussian- External methodology; GEM) has added an additional value because of which various in-built high-level Gaussian computations are directly accessible. Herewith, the Gaussian offered geometry optimization algorithms and convergence criteria plus the ModRedundant type relaxed potential energy surface (PES) scanning techniques are assessed through the GEM, and characterized the crystal structures with concerned molecular energetics and PES of the experimentally synthesized 1,4-bis (trimethylsilyl) benzene (1,4-BTMSB) compound; a potential precursor for the high quality Silicon Carbide (β-SiC) coating particles, and an ideal "Internal Standard" for the quantitative spectroscopic analyses. The general results reveal that the 1,4- BTMSB molecules in its unit-cell and crystal lattice experience significant non-bonding interactions that induces them to attain the definite molecular geometry with recognizable ring, angle, torsional, and steric strains. The quantitative analyses of its PES depict that the phenylene ring has to overcome multiple yet unidentical energy barriers with the tallest Ea1= 5.3 kcal/mol in order to undergo internal 2π angular rotation around the 1,4-(C-Si) axes. And, exhibiting such type internal rotation of its phenylene ring is energetically highly probable as this compound is widely employed in coating high temperature reactors, and in quantizing analyte in high energy run spectroscopic facilities. The same quantification is referred here in order to underscore the significance of adopting perfectly closed topological molecular architectures while designing/synthesizing amphidynamic type crystalline free molecular gyrotops and their prototypes.
在过去的几十年里,快速发展的理论方法已经彻底改变了整个科学范式,发展了最先进的分析,并通过杰出的数学算法的巨大支持创建了大量的计算平台。基于自一致电荷密度功能的紧密结合(SCC-DFTB)方案是其中之一,它提供了通用和高效的量子力学计算,即使在低计算资源下也具有一些独特的特性,特别是与晶体固体兼容。它的有效参数化和计算实现在高斯标准化接口下通过用户脚本作为“外部程序”(高斯-外部方法论;GEM)增加了一个额外的值,因为它可以直接访问各种内置的高级高斯计算。在此基础上,通过GEM对高斯提供的几何优化算法和收敛准则以及ModRedundant型松弛势能面(PES)扫描技术进行了评价,并对实验合成的1,4-二(三甲基硅基)苯(1,4- btmsb)化合物的晶体结构进行了表征。是高质量碳化硅(β-SiC)涂层颗粒的潜在前驱体,也是定量光谱分析的理想“内标”。总体结果表明,1,4- BTMSB分子在其单胞和晶格中经历了显著的非键相互作用,诱导它们获得具有可识别的环、角、扭转和空间应变的明确分子几何形状。其PES的定量分析表明,苯环必须克服多个不相同的能垒,最高的能垒Ea1= 5.3 kcal/mol,才能绕1,4-(C-Si)轴进行2π内角旋转。并且,由于该化合物广泛应用于涂层高温反应器和高能运行光谱设备中定量分析物,其苯环表现出这种类型的内旋在能量上是极有可能的。为了强调在设计/合成两动力型晶体自由分子陀螺及其原型时采用完全封闭的拓扑分子结构的重要性,这里引用了相同的量化。
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引用次数: 0
Optimized Adsorption of Pb(II) ION from Aqueous Solution Using Sharp Sand: Ann and RSM Modelling 尖砂对水溶液中Pb(II)离子的优化吸附:Ann和RSM模型
Pub Date : 2023-08-04 DOI: 10.9734/ajacr/2023/v14i2259
C. Egwuatu, P. Okafor, J. Ndubuisi, P. C. Ezeagwu
Aim: This study was aimed at using sharp sand as an adsorbent to optimize the removal of Pb ionsfrom simulated water and water obtained from Enyigba River. Study Design: Adsorption experiment was designed using Response Surface Methodology (RSM). Artificial Neural Network (ANN) was also used to predict % Pb(II)removal. Place and Duration of Study: Department Of Pure and Industrial Chemistry, Nnamdi Azikiwe University, Awka, June 2012 to June 2023. Methodology: Sharp sand was modified with salicylic acid, noted as SSM and then characterized. Experiments were carried out by varying four adsorption factors: concentration, time, pH and temperature. Adsorption experiments were also done for equilibrium isotherm, kinetics and thermodynamic studies. Results: The modified sharp sand showed a high percentage of silicon. RSM and ANN predicted the sorption of Pb(II) well with R2 values > 0.9. The optimal values for concentration, time, pH and temperature are 0.0125mg/l, 100sec, 2, 20oC respectively. Langmuir isotherm gave the better fit and adsorption was endothermic with positive ∆H. Adsorption followed second-order kinetics. FTIR analysis showed the presence of functional groups that were responsible for adsorption. Enyigba River water is slightly polluted with lead ions with concentrations higher than WHO standard. Conclusion: The adsorbent was able to remove over 70% of the metal ions from both the simulated and Enyigba River water.
目的:研究以尖砂为吸附剂对模拟水体和恩尼格巴河水体中Pb离子的去除效果。研究设计:采用响应面法设计吸附实验。人工神经网络(ANN)也用于预测% Pb(II)的去除率。学习地点和时间:2012年6月至2023年6月,奥卡Nnamdi Azikiwe大学纯与工业化学系。方法:用水杨酸对尖砂进行改性,标记为SSM,并进行表征。通过改变吸附浓度、时间、pH和温度四个因素进行实验。吸附实验还进行了平衡等温线、动力学和热力学研究。结果:改性尖砂硅含量高。RSM和ANN预测Pb(II)的吸附效果较好,R2值> 0.9。最佳浓度、时间、pH、温度分别为0.0125mg/l、100sec、2、20℃。Langmuir等温线拟合较好,吸附为吸热吸附,∆H为正。吸附服从二级动力学。FTIR分析表明存在负责吸附的官能团。恩尼格巴河水铅离子轻度污染,浓度高于世卫组织标准。结论:该吸附剂对模拟水体和恩尼格巴河水体的金属离子去除率均在70%以上。
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引用次数: 0
Meso Chemical Symmetry, Definition by Molecular Modelling and Application to Inositols 介观化学对称,分子模型定义及其在肌醇中的应用
Pub Date : 2023-07-21 DOI: 10.9734/ajacr/2023/v14i1258
D. Iga
Plane of symmetry is a physical chemical phenomenon and an instrument. Geometrical plane of symmetry indicates two identical achiral halves. In a slightly modified form, it is applied also in chemistry. In geometry it cuts a point or a line, while in chemistry it cuts a cloud of electrons (a bond) or one or more atoms. The second type, chemical plane of symmetry, named also mirror plane of symmetry, indicates two enantiomeric chiral halves uniformly linked with each other or uniformly linked on a suitable matrix. Compounds characterized by a mirror plane of symmetry have been designated meso. Meso compounds designated in this way by Cahn-Ingold-Prelog rules do not change the latter assertion: one can assert that molecules of this group are formed of two imaginary enantiomeric halves separated by an imaginary mirror plane of symmetry. From the definition of meso compounds one can infer, by molecular modelling, that alternative dimerization of the two enantiomeric halves, between them or on the initial matrix, would produce two chiral enantiomeric products. However, inositols, considered meso by numerous authors, present spectacular and unexpected surprises.
对称面是一种物理化学现象,是一种仪器。几何对称平面表示两个相同的非手性半部分。以一种稍微改良的形式,它也应用于化学。在几何中,它切割一个点或一条线,而在化学中,它切割一个电子云(一个键)或一个或多个原子。第二类,化学对称面,也称为镜像对称面,表示两个对映体的手性半体均匀地相互连接或均匀地连接在一个合适的矩阵上。以镜面对称为特征的化合物被称为中介体。Cahn-Ingold-Prelog规则以这种方式指定的中介体化合物不会改变后一种断言:人们可以断言,这类分子是由两个假想的对映体组成的,它们被一个假想的对称镜像面隔开。从介观化合物的定义可以推断,通过分子模拟,两个对映体的两半的选择性二聚化,在它们之间或在初始基质上,将产生两个手性对映体产物。然而,肌醇,被许多作者认为是中位的,呈现出惊人的和意想不到的惊喜。
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引用次数: 0
Phytochemical, in vitro Antimicrobial, Proximate, Anti-inflammatory, Antioxidant and Anti-hyperglycemic Activities of Root Extracts of Combretum platypterum (Welw) 鸭肉Combretum platypterum (Welw)根提取物的植物化学、体外抗菌、抗炎、抗氧化和抗高血糖活性
Pub Date : 2023-07-20 DOI: 10.9734/ajacr/2023/v14i1257
C. Anarado, C. Anarado, O. F. Obumselu, C. Iziga, I. L. Anarado, E. Onyilogwu
Aim: This work was to determine the phytochemical, proximate, in vitro antimicrobial, antioxidant, anti-inflammatory, and anti-hyperglycemic activities of root extracts of Combretum platypterum. Methods: Roots of C. platypterum were cold extracted with methanol, ethyl acetate, and n-hexane. The extracts were subjected to proximate, phytochemical analyses, antimicrobial, antioxidant, anti-inflammatory, and anti-hyperglycemic assays. Results: The result of proximate analysis revealed that the roots contained 73.90+0.10% carbohydrates, the mean % of fibre and ash contents were >7.00, whereas the average protein and moisture contents were >4.00. The result of qualitative phytochemical analysis revealed that alkaloids, saponins, tannins, phenolic compounds and carbohydrates were present in the three extracts, whereas steroids were sparingly present only in n-hexane extract. The result of antimicrobial screening indicated that B. subtilis, S. aureus, E. coli, C. albicans and S. typhi were susceptible to the inhibitions of the three extracts in concentration-dependent manner, whereas only the n-hexane extract showed a dose-dependent inhibition against P. aeruginosa. Methanol and ethyl acetate extracts showed good anti-inflammatory as well as antioxidant activity. The inhibition of α-amylase was greater with n-hexane extract. Conclusion: the extracts showed good antimicrobial, anti-inflammatory, antioxidant and anti-hyperglycemic activities and can be a potential antimicrobial, anti-inflammatory, antioxidant and anti-hyperglycemic agent.
目的:研究鸭蛋根提取物的植物化学活性、近义词活性、体外抗菌活性、抗氧化活性、抗炎活性和降血糖活性。方法:用甲醇、乙酸乙酯和正己烷对鸭肉根进行冷提取。提取物进行了近似分析、植物化学分析、抗菌、抗氧化、抗炎和抗高血糖测定。结果:根的碳水化合物含量为73.90+0.10%,纤维和灰分含量平均值为7.00,蛋白质和水分含量平均值为4.00。定性植物化学分析结果显示,三种提取物中均含有生物碱、皂苷、单宁、酚类化合物和碳水化合物,而甾类化合物仅在正己烷提取物中少量存在。抗菌筛选结果表明,3种提取物对枯草芽孢杆菌、金黄色葡萄球菌、大肠杆菌、白色念珠菌和伤寒沙门氏菌均有浓度依赖性抑制作用,只有正己烷提取物对铜绿假单胞菌有剂量依赖性抑制作用。甲醇和乙酸乙酯提取物具有良好的抗炎和抗氧化活性。正己烷提取物对α-淀粉酶的抑制作用更大。结论:该提取物具有良好的抗菌、抗炎、抗氧化和抗高血糖活性,可作为潜在的抗菌、抗炎、抗氧化和抗高血糖药物。
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引用次数: 0
Composite Material of Clay-biochar for Cadmium Ion Removal from Water 粘土-生物炭复合材料去除水中镉离子
Pub Date : 2023-07-04 DOI: 10.9734/ajacr/2023/v14i1256
M. Omar, N. Njomo, A. O. Yusuf, I. Michira
A research study of the synthesis of nanocomposite of clay-biochar material acquired from normal clay and biomaterial of Prosopis Juliflora for cadmium ion removal from aqueous solutions is reported. Composite materials were prepared by heating of ordinary clay and biomaterial of Prosopis at 500°C temperature and the synthesis was established with XRF, EDX, FTIR, XRD and SEM characterization. The results of characterized material showed that clay minerals successfully permeated the surface of biochar materials to form composites. The effectiveness of the composites in removing cadmium metal was determined by a batch adsorption procedure. The composite material produced a removal efficiency of 99% of cadmium ions. Adsorption was investigated using the adsorption isotherms of Freundlich and Langmuir which showed correlation r2 values of 0.924 and 0.932 respectively for the removal of cadmium ions from water. The results also revealed a pseudo second-order reaction for cadmium ions removal.
本文报道了以普通粘土和豆豆生物材料为原料合成纳米复合材料的生物炭材料,用于去除水中镉离子的研究。将普通粘土与拟南豆生物材料在500℃温度下加热制备复合材料,并通过XRF、EDX、FTIR、XRD和SEM对合成物进行表征。表征材料的结果表明,黏土矿物成功地渗透到生物炭材料表面形成复合材料。采用间歇吸附法测定了复合材料对镉金属的去除效果。复合材料对镉离子的去除率达到99%。采用Freundlich吸附等温线和Langmuir吸附等温线对水中镉离子的去除效果进行了研究,相关系数r2分别为0.924和0.932。结果还揭示了镉离子去除的伪二级反应。
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引用次数: 0
Gaussian-External Methodology Predicted Crystal Structures, Molecular Energetics, and Potential Energy Surface of the Crystalline Molecular Compass 高斯-外方法学预测晶体结构、分子能量学和晶体分子罗盘的势能面
Pub Date : 2023-06-17 DOI: 10.9734/ajacr/2023/v14i1255
Anant Babu Marahatta
Nanoscience, Nanotechnology, and Molecular machines have triggered the scientists of wide-ranging disciplines alike for decades now, offered the most innovative technologies to maneuver the nanoscale devices molecule by molecule. In this arena of the nano-metric world, the strategical laboratorial syntheses & computational designations of the prototype molecules/nanomaterials and the most probable techniques for their effective functionalization always stand as mandatory credentials. Among various types of functionalizing nanomaterials, the topologically closed Si and -(Si-O)x- based dipolar crystalline macrocyclic molecular compounds exhibiting macroscopic compass/gyroscope like functions at ambient temperatures have attracted the greatest admirations. In this outlook, the research works presented herewith by employing a Gaussian-external methodology for the quantum mechanical characterizations of the crystal structures, computations of the molecular energetics, and derivations of the rotational potential energy surface (PES) of the experimentally synthesized difluoro- /dichloro- phenylene encapsulated amphidynamic/non-amphidynamic crystalline ROT-2F/ROT-2Cl siloxaalkane macrocages can be taken as a stepping stone. Under the standardized interface of Gaussian, we ran SCC-DFTB scheme via the user's script as an external program, and accessed the PES scanning techniques of the former plus the "Dispersion Energy correction" features of the latter computationally. The results reported herein are mainly found to (a) validate the X-ray produced degenerate and non-degenerate crystal structures, (b) justify the experimentally observed structural deformations of the static siloxaalkane spokes, (c) quantize the free-volume units available around the rotator, (d) disclose the energy barrier Ea to be overcome by the rotator while exhibiting 1p-flipping motion, (e) foresee the structural requisites to be adopted for designing functional crystalline free-rotors, etc. It is believed that present theoretical study enlightens us about the most essential structural and dynamical features of the gyroscopic nanostructures & molecular compasses quantitatively.
几十年来,纳米科学、纳米技术和分子机器激发了广泛学科的科学家,提供了最具创新性的技术来操纵纳米级设备的分子。在纳米世界的这个舞台上,原型分子/纳米材料的战略性实验室合成和计算指定以及最可能的有效功能化技术始终是强制性的凭证。在各种功能化纳米材料中,拓扑封闭的Si和-(Si- o)x基偶极晶体大环分子化合物在室温下表现出类似罗经/陀螺仪的宏观功能,引起了人们的极大赞赏。在此展望中,本文采用高斯-外方法学对实验合成的二氟/二氯苯基包封的两动力/非两动力晶体ROT-2F/ROT-2Cl硅氧烷大笼进行了晶体结构的量子力学表征、分子能量学计算和旋转势能面(PES)的推导,可以作为一个铺垫。在高斯的标准化接口下,我们通过用户脚本作为外部程序运行SCC-DFTB方案,并通过计算获得前者的PES扫描技术和后者的“色散能量校正”特性。本文报告的结果主要发现:(a)验证了x射线产生的简并和非简并晶体结构,(b)证明了实验观察到的静态硅烷烃辐条的结构变形,(c)量化了旋转器周围可用的自由体积单位,(d)揭示了旋转器在表现1p翻转运动时要克服的能量势垒Ea, (e)预测了设计功能晶体自由转子所采用的结构要求。等。本文的理论研究为我们定量地了解陀螺纳米结构和分子罗盘最本质的结构和动力学特性提供了启示。
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引用次数: 1
期刊
Asian Journal of Applied Chemistry Research
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