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CL-20/4,5-MDNI crystal growth and morphology under different conditions: A molecular dynamics simulation
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-25 DOI: 10.1002/jccs.202400196
Xuan Zhou, Liang Song, Xing Li, Xiu-Lin Zeng, Xue-Hai Ju
{"title":"CL-20/4,5-MDNI crystal growth and morphology under different conditions: A molecular dynamics simulation","authors":"Xuan Zhou,&nbsp;Liang Song,&nbsp;Xing Li,&nbsp;Xiu-Lin Zeng,&nbsp;Xue-Hai Ju","doi":"10.1002/jccs.202400196","DOIUrl":"https://doi.org/10.1002/jccs.202400196","url":null,"abstract":"<p>CL-20/4,5-MDNI exists in two cocrystal forms with different stoichiometric ratios of 1:1 and 1:3. The properties (such as blast performance, thermal performance, sensitivity, and density) of the two cocrystals are significantly different, but both cocrystals are expected to become new high-energy insensitive explosives and have good applications. The AE model and molecular dynamics were used to simulate the crystal morphology and important crystal planes of 1:1 and 1:3 CL-20/4,5-MDNI under vacuum conditions, as well as in five solvents and different temperatures. 1:1 CL-20/4,5-MDNI has five main growth crystal planes of (002), (102), (111), (020) and (021), of which (002) has the largest proportion. 1:3 CL-20/4,5-MDNI has six main growth crystal planes of (001), (010), (011), (100), (101) and (111), of which (001) accounts for the largest proportion. The crystal morphology aspect ratio of 1:3 CL-20/4,5-MDNI in acetonitrile and 1:1 CL-20/4,5-MDNI in methanol are 1.936 and 1.680, respectively. The results were consistent with the experiments, which has certain guiding significance for CL-20/4,5-MDNI to obtain a crystal morphology closer to spherical shape.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 1","pages":"5-13"},"PeriodicalIF":1.6,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118983","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and visible light photocatalytic activity of magnetic NH2-MIL-53(Fe)/NiFe2O4 photocatalysts
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-25 DOI: 10.1002/jccs.202400290
Dongmei Li, Tao Wan, Xiaomei Wang, Bingjun Liu, Yang Zhao, Hao Xu
{"title":"Synthesis and visible light photocatalytic activity of magnetic NH2-MIL-53(Fe)/NiFe2O4 photocatalysts","authors":"Dongmei Li,&nbsp;Tao Wan,&nbsp;Xiaomei Wang,&nbsp;Bingjun Liu,&nbsp;Yang Zhao,&nbsp;Hao Xu","doi":"10.1002/jccs.202400290","DOIUrl":"https://doi.org/10.1002/jccs.202400290","url":null,"abstract":"<p>Metal–organic framework (MOF) has attracted extensive attention in photocatalytic organic pollutants. However, most MOFs still have problems such as low response of visible light, easy recombination of electrons and holes, and complicated separation and recovery process. In this study, a facile approach was proposed to construct magnetic NH<sub>2</sub>-MIL-53(Fe)/NiFe<sub>2</sub>O<sub>4</sub> photocatalyst via solvothermal method. NiFe<sub>2</sub>O<sub>4</sub> nanoparticles with octahedral structure are closely attached onto the surface of tubular such as NH<sub>2</sub>-MIL-53(Fe). NH<sub>2</sub>-MIL-53(Fe)/NiFe<sub>2</sub>O<sub>4</sub> has soft ferromagnetism, good paramagnetism, and magnetic response. After 210 min visible light illumination, photocatalytic efficiency of NH<sub>2</sub>-MIL-53(Fe)/NiFe<sub>2</sub>O<sub>4</sub> reaches 95.71% in the condition of methylene blue (MB) concentration as high as 30 mg/L, which is much higher than that (50.11%) of NH<sub>2</sub>-MIL-53(Fe). After five runs, photocatalytic activity of NH<sub>2</sub>-MIL-53(Fe)/NiFe<sub>2</sub>O<sub>4</sub> only decreases to 90.41%. Consequently, magnetic NH<sub>2</sub>-MIL-53(Fe)/NiFe<sub>2</sub>O<sub>4</sub> photocatalyst has huge potential applications in removing organic dyes by a green and environmentally friendly way due to its high photocatalytic activity, high stability, and easy solid–liquid separation.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 1","pages":"37-50"},"PeriodicalIF":1.6,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A novel approach for quantitative determination of lignin content in tobacco via multiCP/MAS NMR spectroscopy
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-24 DOI: 10.1002/jccs.202400305
Ying Wang, Lan Huang, Zhenfeng Tian, Shaolin Ge, Bing Zhang, Zhao Zhang, Mingxi Chen, Bingxia Xu, Jinghang Hao, Jun Yang
{"title":"A novel approach for quantitative determination of lignin content in tobacco via multiCP/MAS NMR spectroscopy","authors":"Ying Wang,&nbsp;Lan Huang,&nbsp;Zhenfeng Tian,&nbsp;Shaolin Ge,&nbsp;Bing Zhang,&nbsp;Zhao Zhang,&nbsp;Mingxi Chen,&nbsp;Bingxia Xu,&nbsp;Jinghang Hao,&nbsp;Jun Yang","doi":"10.1002/jccs.202400305","DOIUrl":"https://doi.org/10.1002/jccs.202400305","url":null,"abstract":"<p>As the main structural component of tobacco cell wall, lignin content is an important factor affecting the safety of tobacco smoking. However, it is time-consuming to quantify lignin by conventional wet chemical analysis methods. In this work, a <sup>13</sup>C multiCP/MAS NMR spectral analysis method for tobacco lignin was established. The multiCP/MAS NMR sequence was optimized for tobacco lignin. The optimized nuclear magnetic sequence parameters were 9 CP cycles of 1.5 ms, repolarization time of 0.7 s, and a total acquisition time of 130 min. Subsequently, TMSP was used as the internal standard substance to establish the working curve, and the correlation coefficient was 0.9946. The relative standard deviation (RSD, <i>n</i> = 5) was 3.26%. This method was applied to the determination of lignin content in different types of tobacco samples. The relative error in the determination of lignin content by this method did not exceed 4.46% compared to the results of the chemical method. The results showed that the <sup>13</sup>C multiCP/MAS NMR spectral analysis method had the advantages of accuracy and rapidity, which provided a new technical means for the quantitative study of tobacco cell wall substances.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 1","pages":"83-92"},"PeriodicalIF":1.6,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A solid waste with special surface wettability under-liquid used for surfactant-stabilized emulsion separation
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-21 DOI: 10.1002/jccs.202400296
Yijun Dong, Yu-Ping Zhang, Min Tan, Jun Liu, Haie Chen, Pei Yuan
{"title":"A solid waste with special surface wettability under-liquid used for surfactant-stabilized emulsion separation","authors":"Yijun Dong,&nbsp;Yu-Ping Zhang,&nbsp;Min Tan,&nbsp;Jun Liu,&nbsp;Haie Chen,&nbsp;Pei Yuan","doi":"10.1002/jccs.202400296","DOIUrl":"https://doi.org/10.1002/jccs.202400296","url":null,"abstract":"<p>Inspired by the strong adsorption of oil and moisture for the ashes of mosquito-repellent incense (MRI) in daily life, their potential application for the highly efficient separation of water-in-oil (W/O) and oil-in-water (O/W) emulsions was developed. Scanning electron microscopy (SEM) and energy spectrometer (EDS) were used to determine the micromorphology and composition of the MRI ashes. The packed ashes were both superhydrophilicity/superoleophilicity in the air, and underwater superoleophobicity/under-oil superhydrophobicity. Based on the special dual wettability of the ash layer, the resultant packed column was used for the efficient separation of O/W emulsions and the corresponding W/O emulsions, respectively. The separation flux of different types of O/W and W/O emulsions was over 2×10<sup>4</sup> L/m<sup>2</sup>h and their separation efficiencies were maintained at over 95%. The waste MRI ashes without any physical and chemical treatment provided a new idea for the selection of efficient separation materials.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 1","pages":"65-71"},"PeriodicalIF":1.6,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143117856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Contents and Masthead: Journal of the Chinese Chemical Society 11/2024 内容和刊头：中国化学会志 11/2024
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-14 DOI: 10.1002/jccs.1861
{"title":"Contents and Masthead: Journal of the Chinese Chemical Society 11/2024","authors":"","doi":"10.1002/jccs.1861","DOIUrl":"https://doi.org/10.1002/jccs.1861","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"71 11","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.1861","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cover: Journal of the Chinese Chemical Society 11/2024 封面中国化学会志 11/2024
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-14 DOI: 10.1002/jccs.1860
{"title":"Cover: Journal of the Chinese Chemical Society 11/2024","authors":"","doi":"10.1002/jccs.1860","DOIUrl":"https://doi.org/10.1002/jccs.1860","url":null,"abstract":"<p><b>Focus of the figure</b>: The photocatalytic degradation performance of biosynthesized nanoparticles for the eco-purification of pharmaceutical-polluted water was studied and demonstrated to be an economical remediation method with remarkable recyclability potential. Overall, the biogenic entities' oxygenated functional groups employed for nanoparticle biosynthesis contributed to the •OH and O2• dominance in the photocatalytic degradation operation. More details about this figure will be discussed by Dr. Stephen S. Emmanuel and his co-workers on pages 1332-1357 in this issue.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"71 11","pages":"1331"},"PeriodicalIF":1.6,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.1860","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preview: Journal of the Chinese Chemical Society 11/2024 预览：中国化学会志 11/2024
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-14 DOI: 10.1002/jccs.202411001
{"title":"Preview: Journal of the Chinese Chemical Society 11/2024","authors":"","doi":"10.1002/jccs.202411001","DOIUrl":"https://doi.org/10.1002/jccs.202411001","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"71 11","pages":"1416"},"PeriodicalIF":1.6,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.202411001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Impact of the host lattice on crystallographic, Raman, optical, and luminescent properties on the terbium ion 主晶格对铽离子晶体学、拉曼、光学和发光特性的影响
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-07 DOI: 10.1002/jccs.202400314
Anees A. Ansari, M. A. Majeed Khan
{"title":"Impact of the host lattice on crystallographic, Raman, optical, and luminescent properties on the terbium ion","authors":"Anees A. Ansari,&nbsp;M. A. Majeed Khan","doi":"10.1002/jccs.202400314","DOIUrl":"https://doi.org/10.1002/jccs.202400314","url":null,"abstract":"<p>A comparative study of the Gd<sub>2</sub>O<sub>3</sub>:Tb and Y<sub>2</sub>O<sub>3</sub>:Tb nanoparticles (NPs) was presented to examine the influence of the host lattices on the crystallographic phase, surface characteristics, optical properties, Raman effect, and photoluminescence properties. Cubic shapes Gd<sub>2</sub>O<sub>3</sub>:Tb and Y<sub>2</sub>O<sub>3</sub>:Tb NPs with an estimated crystalline size of 17 and 11 nm were recorded from the X-ray diffraction pattern, respectively. Comparative absorption spectra of both oxides NPs were presented to examine the dispersibility, colloidal stability, and optical behavior of the NPs. Energy bandgap values were estimated to monitor the optical characteristics of the metal oxides in the UV/Vis region. Fourier transform infrared was recorded to confirm the surface-attached water and organic moieties. The Raman spectra of metal oxides were recorded to examine the symmetrical dis-order and polarizability of the vibrational bands. The ionic radius of the atoms distorts the bond structure resulting in it greatly influenced the vibrational bands of the materials. The emission spectra certified the effective doping of the luminescent Tb<sup>3+</sup>-ion in the metal oxide host lattices. Raman spectra and emission spectra validated the crystal symmetry imperfections; subsequently, the efficiency of the Raman active modes and emission transitions was greatly influenced. In a comparative analysis, Y<sub>2</sub>O<sub>3</sub>:Tb NPs exhibited higher luminescence intensity in comparison with the Gd<sub>2</sub>O<sub>3</sub>:Tb NPs.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"71 12","pages":"1473-1481"},"PeriodicalIF":1.6,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860453","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phosphine-mediated one-pot reactions: Syntheses of β-acylated alkylidene indandiones and furo[2,3-f]dibenzotropones via MBH-type annulation/acylation or Wittig reaction 膦介导的一锅反应：通过mbh型环化/酰化或Wittig反应合成β-酰化烷基烯二酮和呋喃[2,3-f]二苯并托酮
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-07 DOI: 10.1002/jccs.202400275
Po-Chung Chien, You-Jie Chen, Gangababu Marri, Yi-Ru Chen, Ching-Fen Chang, Pei-Shan Wu, Wenwei Lin
{"title":"Phosphine-mediated one-pot reactions: Syntheses of β-acylated alkylidene indandiones and furo[2,3-f]dibenzotropones via MBH-type annulation/acylation or Wittig reaction","authors":"Po-Chung Chien,&nbsp;You-Jie Chen,&nbsp;Gangababu Marri,&nbsp;Yi-Ru Chen,&nbsp;Ching-Fen Chang,&nbsp;Pei-Shan Wu,&nbsp;Wenwei Lin","doi":"10.1002/jccs.202400275","DOIUrl":"https://doi.org/10.1002/jccs.202400275","url":null,"abstract":"<p>Phosphine-mediated one-pot reactions have been developed that involve two mechanistically distinct reactions assembled in one reaction vessel via the sequential addition process. The first step involves MBH-type annulation of <i>α</i>,<i>β</i>-ynones to afford cyclic products in each case, which then engages in subsequent <i>β</i>-acylation or intramolecular Wittig reactions. The reaction conditions are mild and efficient, providing acylated alkylidene indandiones in 70%–99% yields or furo[2,3-<i>f</i>]dibenzotropones in 65%–91% yields, respectively.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"71 12","pages":"1482-1495"},"PeriodicalIF":1.6,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical investigation of Diels–Alder reaction mechanism and regioselectivity with functionalized fullerene derivatives 功能化富勒烯衍生物Diels-Alder反应机理及区域选择性的理论研究
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2024-11-04 DOI: 10.1002/jccs.202400206
Batoul Makiabadi, Fereshteh Naderi, Mohammad Zakarianezhad
{"title":"Theoretical investigation of Diels–Alder reaction mechanism and regioselectivity with functionalized fullerene derivatives","authors":"Batoul Makiabadi,&nbsp;Fereshteh Naderi,&nbsp;Mohammad Zakarianezhad","doi":"10.1002/jccs.202400206","DOIUrl":"https://doi.org/10.1002/jccs.202400206","url":null,"abstract":"<p>Density functional theory (DFT) was used to study the mechanism of Diels–Alder (DA) reaction between 2-Methyl- 1,3 Butadiene (MBD) with B<sub>12</sub>N<sub>12</sub>, B<sub>6</sub>N<sub>6</sub>C<sub>12</sub> and B<sub>6</sub>C<sub>12</sub>N<sub>6</sub> fullerens in the gas phase. In this mechanism, B-N bonds of four-membered and six-membered rings of nanocages were chosen to react with MBD. Due to the existence of two types of B-N bonds, two competitive pathways (<b><i>a</i></b> and <b><i>b</i></b>) were investigated. The effect of the substitution of carbon atoms instead of boron and nitrogen atoms on the stability of the structures and the regioselectivity of the DA reaction was examined. The potential energy of all structures and the activation barrier for all reaction pathways was evaluated. The chemical reactivity of fullerens using the molecular quantum descriptors was assessed. To evaluate the global electron density transfer in transition states (TS) structures, the natural bond orbital (NBO) analysis was performed.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"71 12","pages":"1418-1426"},"PeriodicalIF":1.6,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142859927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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