JOURNAL OF MOLECULAR STRUCTURE
·
2024
·
IF 4
Wulan Zeng,Daiyao Yue,Xia Wang,Haiyun Li,Xiangjun Kong
A new spiro compound, C 14 H 13 N 3 O 6 (NHD) was prepared through the reaction of 6,10-dioxaspiro[4.5]decane-7,9‑dione with diazotized solution of 4-nitroaniline in ethanol. The structural characteristics of NHD were investigated using spectroscopy (FT-IR, UV-is and 1 H and 13 C NMR) and computational analysis utilizing B3LYP/6–311G(d,p) level. Theoretical and experimental results for optimizing molecular geometry, infrared vibrational frequencies, and UV–Vis spectra were found to be consistent. Hirshfeld surface analysis had been used to explain intermolecular interaction and π···π stacking interactions. 2D fingerprint studies confirmed that O···H/H···O contributions make up the greatest contributors (43.6 %) in NHD. Additionally, (HOMO-LUMO) energies, global reactivity properties, MEP and NBO were investigated at the same level. Finally, NHD is thermally stable up to 195 ℃ according to TG/DTA analysis.
研究领域:
化学
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材料科学
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计算化学
✓ 已验证
产品关联
DOI
高影响因子
TRANSITION METAL CHEMISTRY
·
2020
·Vol. 45
·期 4
·279-293
·
IF 1.366
Chang Jian,Zhang Shu-Zhen,Wu Ya,Zhang Hong-Jia,Sun Yin-Xia
Three Ni(II) complexes {[NiL(μ-OAc)(CH 3 CH 2 OH)] 2 Ni} ( 1 ), {[NiL(μ-OAc)(CH 3 OH)] 2 Ni]·2CH 2 Cl 2 ·2CH 3 OH ( 2 ) and {[NiL(μ-OAc)(CH 3 OH)] 2 Ni}·1.5CH 3 OH ( 3 ) based on a Salamo-type bis-oxime ligand (H 2 L = 2,2′-[ethylenedioxybis(nitrilo-methylidyne)]dinaphthol) have been synthesized and characterized by physicochemical and spectroscopic methods. The complexes 1 , 2 and 3 are all trinuclear structures, and the center Ni(II) ions are six-coordinated and show the slightly distorted octahedral coordination. They all consist of three Ni(II) ions, two deprotonated L 2- units, two μ-acetato ligands and two coordinated solvent molecules, as well as the crystallizing solvent molecules. Although the molecular structures of the Ni(II) complexes 1 , 2 and 3 are similar to each other, obtained in different solvents, the supramolecular structures are entirely different. The complexes 1 , 2 and 3 possess the self-assembled infinite 1D, 3D and 2D supramolecular structures via different intermolecular interactions (hydrogen bonds, C–H··· π and π ··· π stacking interaction), respectively. But complex 2 formed a 3D structures by intramolecular hydrogen bonds. It is significant that the solvent molecules have obvious effects on the optical properties and molecular configuration. The Hirshfeld surface analysis showed that the short-range forces of the hydrogen bonds in complexes 1 , 2 and 3 accounted for 67.8%, 44.6% and 52.7%, respectively. The molecular orbital energies for ligand H 2 L and complex 1 were obtained by DFT calculation, and the electron distribution, energy level and energy gap of HOMO and LUMO were given.
研究领域:
无机化学
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理论化学
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产品关联
DOI
高影响因子
FUEL
·
2022
·
IF 8.035
Mingjia Zhang,Shule Zhang,Fanyu Meng,Mengjie Hu,Zhongyu Wang,Yiqing Zeng,Qin Zhong
Promoting the formation of Ti-OOH in the TiO 2 -based-catalyst/H 2 O 2 /O 3 system is critical to further develop the catalytic peroxone process for low-temperature flue gas denitration. In this study, a series of phosphorus-doped TiO 2 with rich Lewis acid sites and high stability was designed and established, achieving 94 % NO oxidation efficiency with less oxidant (373 K, H 2 O 2 /NO = 1.2, O 3 /NO = 0.5) and high GHSV (1.2 × 10 5 h −1 ). Combining characterizations and DFT results, a possible mechanism was proposed: phosphorus-doping enhanced the Lewis acidity, which was conducive to the adsorption and activation of H 2 O 2 . Moreover, P-TiO 2 significantly promoted the H 2 O dissociation and Ti-OOH formation process by reducing the energy barrier, thereby promoting the synergistic effect between O 3 and Ti-OOH. The semi-in-situ UV–vis DRS demonstrated that the catalytic peroxone process occurs at the solid–liquid interface and the Ti-OOH is consumed in the catalytic process. We hope this work provide a new investigation method and insight into the catalyst design.
研究领域:
环境科学
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材料科学
✓ 已验证
DOI
高影响因子
Food Chemistry-X
·
2025
·
IF 8.2
Yifan Zuo,Shuai Dong,Jingfei Shen,Yurong Chen,Qianfeng Yang,Yongning Wei,Jingming Ning,Luqing Li
Porphyrin-based colorimetric sensing arrays (CSA) are frequently used to evaluate the black tea quality, but the mechanisms behind the interaction between porphyrin structures and volatile organic compounds (VOCs) remain unclear. Six VOCs that can be used to distinguish the degree of fermentation in black tea were identified and analysed. Response surface optimisation revealed the optimal conditions for CSA: reaction temperature of 65 °C, reaction time of 8 min and dye volume of 5 μL. The predictive coefficients and relative predictive deviations of the simplified quantitative model ranged from 0.82 to 0.94 and 1.72 to 2.92, respectively. Finally, density functional theory (DFT) calculations were used to elucidate the intrinsic relationship between the structural features of porphyrin molecules and their responsiveness to sensing by analysing variations in binding energy, dipole moment, charge and bond length. This provides a theoretical basis for constructing targeted CSA to monitor aroma.
研究领域:
化学传感
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材料科学
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食品化学
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计算化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
·
2023
·
IF 5.2
Weifan Du,Xianbo Li
The flotation separation of dolomite and fluorapatite is difficult due to the similar surface properties. In this study, carboxymethyl cellulose (CMC) was introduced as a depressant for flotation of dolomite and fluorapatite, the adsorption mechanism of CMC on the mineral surfaces was clarified by DFT calculations, XPS analysis , zeta potential and contact angle measurements. The results showed that CMC exhibited a strong inhibitory effect for dolomite under alkaline conditions due to the surface adsorption. Compared with the adsorption of CMC on two Ca sites or two Mg sites of dolomite (104) surface, CMC preferred to simultaneously adsorb at Ca site and Mg site to form a more stable bridge adsorption, the two O in carboxyl group of CMC could bond with Ca and Mg to form chemical adsorption . However, CMC could not be adsorbed on the surface of fluorapatite, and the presence of CMC did not affect the adsorption of collector on fluorapatite surface to make it hydrophobic. Thus, CMC can be used as an alternative depressant for the selective flotation separation of dolomite and fluorapatite.
研究领域:
矿物加工
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表面化学
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF ALLOYS AND COMPOUNDS
·
2025
·
IF 6.3
Zhihua Zhao,Shuhan Chen,Qingsheng Shi,Chao Qiu,Lan Wu,Xinhao Zhang,Peijuan Wu,Longqi Yao
People pay more and more attention to their own health and environmental safety, which makes the monitoring and treatment of harmful amines such as triethylamine (TEA) emitted in the industrial process increasingly critical. In order to address this issue, we focus on the heterostructure construction of two-dimensional rhenium disulfide (ReS 2 ) and acid-functionalized carbon nanotubes (f-MWCNTs), using their unique electronic properties and high specific surface area for triethylamine gas detection. The findings demonstrated that, at room temperature (25°C), the ReS 2 /f-MWCNTs sensor's response to 100 ppm TEA reached 63 %. Under the same environmental conditions (25℃), the response value of the ReS 2 sensor to 100 ppm TEA is 6 %, and the sensing performance is improved by more than 10 times. In addition, the sensor has fast response recovery (73 s/46 s) and good repeatability and stability. Based on this research, we designed a simple detection device, providing a direction for the practical detection application of TEA sensors.
研究领域:
材料科学
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纳米技术
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气体传感
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环境监测
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电子器件
✓ 已验证
产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2022
·
IF 9.136
Lingjie Zhang,Zhisheng Ke,Wenzhe Wang,Huiling Liu,Yuting Mao,Mingxue Xiang,Ping Zhang
In this study, an innovative sulfur-doped graphene-like carbon-supported layered double oxide (G/S-LDO) was developed for removing toxic heavy metal ions (HMIs; Pb(II), Cd(II), and Co(II)) that are frequently found in wastewater. In single-solute systems, the maximum adsorption capacities were 720.01 (Pb(II)), 473.11 (Cd(II)), and 170.91 (Co(II)) mg/g, which were significantly higher than that of pure LDO and other materials reported in the literature. Even in mixed systems, the outstanding adsorption performance of G/S-LDO toward HMIs was observed with high distribution coefficient values ( K d , > 100 L/g). We found that the excellent performance of G/S-LDO depended both on LDO and sulfur-doped graphene-like carbon (G/S) in a complicated manner. In detail, the released OH – from LDO as precipitate agent contributed to HMIs removal. Further, G/S enhanced the 35.42% Pb(II) adsorption, 58.19% for Cd(II) and 48.69% for Co(II) via the complexation and the cation-π interaction from graphene, and coordination and precipitation effect resulting from the doped S. Consistent with experimental results, density functional theory (DFT) calculations unveiled the essence of the enhancement by G/S, and showed that the orbital hybridization between S p and the HMIs p and d states electrons played an important role on HMIs removal. Finally, the recyclability and leaching experimental results suggested the high stability and reusability of G/S-LDO. This work provides new insights into the interactions of HMIs with G/S-based materials, which may facilitate the development of prospective HMIs capturing agents in future studies.
研究领域:
环境科学
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2023
·
IF 15.1
Yizhen Cheng,Jingrui Yang,Jimin Shen,Pengwei Yan,Shan Liu,Jing Kang,Lanbo Bi,Binyuan Wang,Shengxin Zhao,Zhonglin Chen
Heteroatom doping technology is of great significance for adsorption. However, the effect of P with relatively lower electronegativity (2.19) doped in the π-electron system and phosphorus-containing functional groups on the adsorption has always been neglected. Herein, P-doped biochar (PBC) was successfully synthesized via the in-situ activation method and applied in a bath experiment and a long-term fixed-bed dynamic adsorption for sulfamethoxazole (SMX) removal. Compared to pristine BC, the pH pzc , ash content and graphitization degree of PBC would be reduced significantly after phosphoric acid (H 3 PO 4 ) was treated, but it gained a large specific surface area (SSA = 233 m 2 g −1 ), as well as abundant surface functional groups. In the adsorption process, the behavior of SMX adsorbed onto PBC conformed to pseudo-second-order kinetic and Langmuir models in batch experiments. Its excellent adsorption capacity (148.62 mg g −1 ) benefited from a large number of functional groups. DFT calculation indicates that the C 3 -P-O configuration mainly promoted the adsorption of SMX. It is speculated that the hydrogen-bond interaction between SMX and C 3 -P-O was the main adsorption mechanism, and electrostatic and π-π EDA interaction also contributed. Various parameters during the dynamic process were thoroughly explored. The saturated adsorption capacity of the column would be promoted when influent SMX concentration and bed depth increased, but negatively correlated with solution pH and influent rate. Moreover, PBC fixed-bed column for SMX removal was well fitting Thomas, Yoon-Nelson and BDST models, which provided a predictable strategy for practical application.
研究领域:
环境科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
NEW JOURNAL OF CHEMISTRY
·
2023
·Vol. 47
·期 18
·8499-8506
·
IF 3.3
Huanhuan Liu,Qian Liu,Youshi Lan,Di Wang,Lifeng Zhang,Xian Tang,Suliang Yang,Zhifu Luo,Guoxin Tian
The speciation of borate has been studied by potential titration in 0.5 M NaClO4 and Raman spectroscopic titration at 25 °C. Five borate species including B(OH)4−, B3O3(OH)4−, B5O6(OH)4−, B3O3(OH)52−, and B4O5(OH)42− along with boric acid, H3BO3, are identified, and the corresponding formation constants are determined accordingly in the solutions with initial boron concentrations between 0.01 and 0.7 M. The attributions for the Raman shifts of the spectra at 874 cm−1 to the ν1 vibrational mode of B(OH)3, 741 cm−1 to ν1 of B(OH)4−, 610 cm−1 to ν1 of B3O3(OH)4−, 525 cm−1, 760 cm−1, 915 cm−1, and 994 cm−1 to ν1, ν2, ν4, and ν3 of B5O6(OH)4−, 612 cm−1 to ν1 of B3O3(OH)52−, and 563 cm−1 (ν1a) and 938 cm−1 (ν1b) to B4O5(OH)42− are made by combining the speciation from potential titrations and deconvolution of Raman spectra with DFT calculations.
研究领域:
分析化学
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物理化学
·
计算化学
✓ 已验证
产品关联
DOI
高影响因子
Journal of Environmental Chemical Engineering
·
2023
·
IF 7.7
Qiyuan Zheng,Zuoying Cao,Shengxi Wu,Qinggang Li,Mingyu Wang,Wenjuan Guan,Guiqing Zhang
As the production and consumption of lithium-ion batteries increase, high purity Ni(II) and Co(II) products are becoming increasingly critical as key raw materials for battery cathodes. However, the clean and efficient separation of Ni(II) and Co(II) has been a bottleneck problem since they often coexist in ores and secondary resources and have similar ionic radii, oxidation states, and coordination numbers. Thus, this paper proposes a novel extractant (NNPA) and a breakthrough method to separate Ni(II) and Co(II). The effects of chloride ion concentration , pH value, temperature, O/A ratio and extraction time on extractant selectivity and extraction efficiency were investigated. Under optimum conditions, NNPA demonstrated high extraction ability (E = 94.6 %) and selectivity (β Ni(II)/Co(II) = 481) for Ni(II) at pH 0, whereas at pH 6, it has high extraction ability (E = 93.9 %) and selectivity (β Co(II)/Ni(II) = 510.88) for Co(II). To provide in-depth insights into the Ni(II) and Co(II) separation mechanism, based on the single crystal XRD analyses of the extracted Ni(II) complex and the extracted Co(II) complex, DFT calculations were performed. The results show that the extraction order of NNPA is NNPANiHCl 3 > NNPACoCl 2 > NNPANiCl 2 (H 2 O) 2 . Due to the different selectivity of NNPA towards Ni(II) or Co(II) at different pH values, it is able to greatly reduce the consumption of extractant and significantly shorten the extraction process flow by selectively extracting the low concentration Ni(II) or Co(II) from Ni(II)-Co(II) solutions, thereby improving efficiency, reducing energy consumption and achieving cleaning production.
研究领域:
化学工程
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材料科学
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环境科学
✓ 已验证
产品关联
DOI
高影响因子
TALANTA
·
2022
·
IF 6.556
Shutong Yang,Liancheng Gu,Fangling Wu,Xinhua Dai,Fuxing Xu,Qiaoyu Li,Xiang Fang,Shaoning Yu,Chuan-Fan Ding
Chiral recognition is of highly interest in the areas of chemistry , pharmaceuticals, and bioscience. An effective strategy of enantiomeric determination of amino acids (AAs) was developed in this work. All 19 natural AAs enantiomers can be easily distinguished by ion mobility-mass spectrometry of the non-covalent complexes of AAs with cyclodextrins (α-CD, β-CD and γ-CD) and Mg 2+ without any chemical derivatization . Differences of the mobilities between the enantiomers’ complexes is from 0.006 to 0.058 V s/cm 2 . In addition, the complex of [β-CD + Phe + Mg] 2+ was selected as an example to study the relative quantification by measuring L/D-Phe at different molar ratio of 10:1 to 1:10 in the μM range, resulting in a good linearity (R 2 > 0.99) and high sensitivity at 2 μM. A DFT calculation was also performed to illustrate the detailed molecular structure of the complexes of CDs , Mg 2+ and D- or L-Phe. Both experiment and theoretical calculation showed that Mg 2+ plays an important role in host/guest interactions, which changed the molecular conformations by non-covalent interaction between Mg 2+ and CDs, and resulted in the different collision cross-sections of the complex ions of CDs, Mg 2+ and D- or L-AAs in the gas phase. This effective and convenient strategy could potentially be utilized in scientific research and industry for routine enantiomeric determination of natural AAs, peptides and some other small chiral biomolecules such as non-natural AAs and carboxylic acid-containing drugs.
研究领域:
化学
·
生物科学
·
制药科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Journal of Environmental Chemical Engineering
·
2022
·
IF 7.968
Qinglian Sun,Sheng Huang,Zaoyuan Li,Donghua Su,Jinfei Sun
Metal-organic frameworks (MOFs) effectively remove hazardous contaminants and are widely used for wastewater treatment . In this work, Co-doped bimetallic MIL-88B(Fe/Co) was synthesized via the hydrothermal method to activate potassium persulfate (KPS) for methylene blue (MB) degradation. XRD , IR, XPS, and SEM were conducted to investigate the crystalline structure, chemical valence state, and morphology of MIL-88B(Fe/Co). The synthesis time and Fe 3 + /Co 2 + molar ratio were optimized. Results showed that 10% Co-doped MIL-88B(Fe/Co) could efficiently activate KPS to achieve 100% MB removal in 15 min, thereby indicating that Co 2 + could accelerate metal-to-metal charge transfer during activation. A quadratic model was established by fitting the experimental data to optimize the degradation parameters. The reaction system with a temperature of 70 °C, KPS concentration of 30 mM, MOFs concentration of 0.8 g/L, and initial pH of 10 could effectively remove 99.85% MB in 5 min. Quenching experiments and EPR analysis revealed that·OH, 1 O 2 , and·O 2 − were the dominant reactive oxygen species (ROS) during MB degradation. The active sites (N15, N7, S10, and N18) most vulnerable to ROS attack in MB were identified by DFT calculation. MB degradation intermediates were identified through MALDI.
研究领域:
环境科学
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）