Crystal Research and Technology最新文献_第5页

Optoelectronic Evaluation, Chemical Potential Identification, Chemiparametric Oscillation Mapping, and Dielectric Efficiency Investigation of Organic NLO Crystal: 2‐Aminofluorene Using Computational Calculations 有机NLO晶体:2 -氨基芴的光电评价、化学势识别、化学参数振荡映射和介电效率研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-22 DOI: 10.1002/crat.202100062

Ramalingam Thirumurugan, Singaravelu Ramalingam, S. Periandy., R. Aarthi

{"title":"Optoelectronic Evaluation, Chemical Potential Identification, Chemiparametric Oscillation Mapping, and Dielectric Efficiency Investigation of Organic NLO Crystal: 2‐Aminofluorene Using Computational Calculations","authors":"Ramalingam Thirumurugan, Singaravelu Ramalingam, S. Periandy., R. Aarthi","doi":"10.1002/crat.202100062","DOIUrl":"https://doi.org/10.1002/crat.202100062","url":null,"abstract":"In this work, the semi‐organic, 2‐aminofluorene single‐crystal is grown by slow evaporation method. The crystal is optimized and determination of optical axis and the crystal sample is characterized. The volume of the crystal is 568.22 Å3and density −1.311 mg cm−3. The XRD parameters estimate crystal lattice as orthorhombic. The birefringence effect is measured with inter‐atomic attractive dispersion forces. The rearrangement of molecular frame of fluorine on par with amino substitution is estimated. The electro‐optic effect is established by parametric oscillations of accumulation of chemical potential to enable the mechanism of nonlinear optical (NLO) effect. The dielectric loss with respect to the temperature/electrical frequency and the active optical property is measured. The amino group causes optical scattering of nodal regions for radiation absorption process to fascinate optical endurance. The chemical energy processing to acquire the chemical potential to operate light frequency amplification is thoroughly studied from the observation of chemical shift over the molecular frame. The oscillated parametric energy on nonbonding molecular orbital (NBMO) is initiated by the NH2group on the ring carbon–carbon (CC) and it is exchanged among nodal zones of core and comprised of the above segments of the ring.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"4 5 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75941972","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, Characterization, and Properties of Rivaroxaban New Crystalline Forms 利伐沙班新晶型的合成、表征和性质

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-19 DOI: 10.1002/crat.202000243

L. Zhai, Zhaohua Zhang, Lihong Guo, Zhiying Zhu, Changkai Hu, Guimin Zhang

引用次数: 3

Analysis on Dielectric, Thermal, and Mechanical Characteristics of Nickel Boro Phthalate NLO Crystal for Optoelectronic Applications 光电用邻苯二甲酸镍NLO晶体介电、热、力学特性分析

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-19 DOI: 10.1002/crat.202000247

M. Divya, P. Malliga, P. Sagayaraj, A. Joseph Arul Pragasam

引用次数: 3

Various Molecular Arrangements Leading to Different Desolvation Rates: Research on the Stability of 2,7‐Dibromo‐9H‐carbazole Solvates 不同分子排列导致不同的脱溶速率:2,7 -二溴- 9H -咔唑溶剂化物的稳定性研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-17 DOI: 10.1002/crat.202100059

Xuran Guo, Wei Chen, Rongli Wei, Jingchen Sui, Xin Huang, Na Wang, Songqiang Liu, Ting Wang, H. Hao

{"title":"Various Molecular Arrangements Leading to Different Desolvation Rates: Research on the Stability of 2,7‐Dibromo‐9H‐carbazole Solvates","authors":"Xuran Guo, Wei Chen, Rongli Wei, Jingchen Sui, Xin Huang, Na Wang, Songqiang Liu, Ting Wang, H. Hao","doi":"10.1002/crat.202100059","DOIUrl":"https://doi.org/10.1002/crat.202100059","url":null,"abstract":"The stability of solvates is very important in the field of crystal engineering. Molecular interaction and packing mode are important factors affecting the stability of solvates. In this study, 2,7‐dibromo‐9H‐carbazole is selected as the model compound to investigate the influence of molecular stacking mode on the stability of solvates. An anhydrous form and five solvates of 2,7‐dibromo‐9H‐carbazole are obtained by recrystallization. The desolvation phenomena of the five solvates are studied by thermogravimetric analysis, hot stage microscope, and infrared spectroscopy and it is found that the stability of the solvates is N,N‐dimethylacetamide solvate > dimethyl sulfoxide solvate > N,N‐dimethylformamide solvate > dioxane solvate > acetonitrile solvate. Crystal structures are analyzed by single crystal X‐ray diffraction and Hirshfeld surface analysis is also applied to analyze the intermolecular interactions in the crystals. The results show that the stability of the five solvates is related to the packing modes of the molecules in the crystal. It is suggested that the solute molecules and solvent molecules in the unstable solvates are arranged in the interlayer mode, while they are arranged in a staggered mode in stable solvates.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"49 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84084202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Amylopectin Regulated Mineralization of Calcium Carbonate and Its Application in Removing of Pb(II) 支链淀粉调控碳酸钙矿化及其在Pb(II)脱除中的应用

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-15 DOI: 10.1002/crat.202100012

Qinjiang Zhao, Lihong Zhou, Jie Du, Guanghui Wang, X. Pei

引用次数: 6

Dislocation Etching Morphology on the A Plane of Sapphire Crystal 蓝宝石晶体A面位错蚀刻形貌研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-12 DOI: 10.1002/crat.202100022

F. Cao, Fei Li, Zhiyong Yuan, Lunyong Zhang, Sida Jiang, Hongxian Shen, Z. Ning, Yongjiang Huang, D. Xing, H. Zuo, Jiecai Han, Jianfei Sun

引用次数: 2

Synthesis and Characterization of TiC Nanofibers Obtained via a Modified Carbothermal Process 改性碳热法制备TiC纳米纤维的合成与表征

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-07 DOI: 10.1002/crat.202000231

Chung‐Ying Tsai, K. Mondal

{"title":"Synthesis and Characterization of TiC Nanofibers Obtained via a Modified Carbothermal Process","authors":"Chung‐Ying Tsai, K. Mondal","doi":"10.1002/crat.202000231","DOIUrl":"https://doi.org/10.1002/crat.202000231","url":null,"abstract":"A simple method for synthesis of titanium carbide (TiC) nanofibers by a modified carbothermal reduction of electrospun titanium‐based fibers is reported. The effect of synthesis steps on the final product is discussed. Continuous TiC fibers synthesized have a smooth surface morphology, with average diameter of 148 nm and length in the centimeter range. X‐ray diffraction and high‐resolution transmission electron microscopy analysis results indicate that the fibers consist of TiC of high purity. Impact of heat treatment on the morphology and chemical and crystalline composition of the product is also investigated. Based on the experimental evidence, it is hypothesized that the carbothermal reduction of calcined electrospun fibers with precoated carbon proceeds through diffusion‐limited shrinking core pathway while that of the as‐spun fibers follows the reaction‐limited solution precipitation mechanism. The TiC nanofibers also show superior sintering properties by increasing theoretical density of hot pressed TiB2 from 94.5% of theoretical density to 97.9% of theoretical density. When sintered with ceria, it improves the conductivity of the ceria by 18.29 times as compared to 2.94 times by TiC nanoparticles at 800 °C. The TiC nanofibers show metallic behavior as well as potential for application as electrochemical double layer capacitor supercapacitors.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"5 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91236307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Facile Synthesis, Crystal Structure, Spectral Characterization, Quantum Chemical Calculations, and Hirshfeld Surface Analysis of 5‐Chloro‐3‐Methoxy‐4‐Hydroxybenzaldehyde 5‐氯‐3‐甲氧基‐4‐羟基苯甲醛的易合成、晶体结构、光谱表征、量子化学计算和Hirshfeld表面分析

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-04 DOI: 10.1002/crat.202100017

P. Nagapandiselvi

{"title":"Facile Synthesis, Crystal Structure, Spectral Characterization, Quantum Chemical Calculations, and Hirshfeld Surface Analysis of 5‐Chloro‐3‐Methoxy‐4‐Hydroxybenzaldehyde","authors":"P. Nagapandiselvi","doi":"10.1002/crat.202100017","DOIUrl":"https://doi.org/10.1002/crat.202100017","url":null,"abstract":"This article deals with synthesis, growth, structure, and characterization of 5‐chloro‐3‐methoxy‐4‐hydroxybenzaldehyde (5CMHBA or 5‐chlorovanillin) single crystals. A facile one‐pot method is employed for the chlorination of vanillin using N‐chlorosuccinimide. After chlorination, the single crystals of 5CMHBA are grown by slow evaporation solution growth technique. Grown crystals are subjected to single crystal X‐ray diffraction (SXRD), Fourier Transform Infrared (FTIR), and Thermogravimetric‐Differential Thermal Analysis (TG‐DTA). 5CMHBA crystallizes in the tetragonal crystal system with the space group P42/n. Vibrational characteristics are studied using FTIR. Further, thermal studies of the crystal are carried out using simultaneous TG‐DTA thermal analyzer. The molecular structure and its intermolecular interactions are studied by applying time–dependent density functional theory (TD‐DFT) using Gaussian 09 program and Hirshfeld surface analysis. A lesser energy gap of the 5CMHBA compared to that of vanillin shows the high reactivity of the molecule. Dipole moment, polarizability, and hyper‐polarizability are calculated in the molecular level and found to have greater polarizability than vanillin and also higher in order than that of standard urea molecule. This reveals the suitability of the molecule for nonlinear optical applications. The intermolecular interactions and porosity are analyzed and compared with vanillin and its polymorphs by Hirshfeld surface analysis.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"159 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73690986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optimization of Substrate Temperature for Uniform Graphene Synthesis by Numerical Simulation and Machine Learning 基于数值模拟和机器学习的均匀石墨烯合成衬底温度优化

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-04 DOI: 10.1002/crat.202100006

W. Deng, Yaosong Huang

引用次数: 1

Masthead: Crystal Research and Technology 6'2021 报头:晶体研究与技术6'2021

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-06-01 DOI: 10.1002/crat.202170021

引用次数: 0