JOURNAL OF MOLECULAR STRUCTURE
·
2021
·
IF 3.196
Ting-Hong Huang,Cheng Luo,Dan Zheng,Jing-Yang Tan,Yong Liu,Jing Tang
Based on α- and β-naphthylamine, two new diphosphines, N,N-bis((diphenylphos phino)methyl)naphthalen-1-amine ( 1 ) and N,N-bis((diphenylphosphino)methyl)naphthalene -2-amine ( 2 ), have been prepared and characterized by IR, 1 H NMR, 31 P NMR, TG, UV-Vis, XRD and X-ray crystal structure analysis. Structural analysis shows that the two Ph 2 PCH 2 - groups in 1 and 2 are disposed in an anti configuration, and the change of the position of the (Ph 2 PCH 2 ) 2 N-group on the naphthalene moiety results in different spatial configurations of the two Ph 2 P- groups and different weak interactions, such as C-H … π and π–π interactions. DFT studies show that the composition of the HOMOs for 1 and 2 are almost the same (the naphthyl group with admixed N and P atoms), but the ingredients of the LUMOs for 1 are different from that for 2, coinciding with the change of Mülliken atomic charges . Moreover, the emission spectra show that the emissions of complexes 1 and 2 in acetonitrile solution are not similar to those of solid-state samples.
研究领域:
有机化学
·
计算化学
·
材料科学
✓ 已验证
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
·
材料科学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2021
·
IF 3.196
Ting-Hong Huang,Cheng Luo,Fang-Zheng Zhao,Dan Zheng,Qiao-Long Hu,Lin Jia
In order to observe solvent effects on structures and properties of [FeFe]-hydrogenase, two Fe 2 S 2 complexes, [Fe 2 (μ-pdt)(CO) 4 (DPEphos)] • CH 2 Cl 2 ( 1 ) and [Fe 2 (μ-pdt)(CO) 4 (DPEphos)] •[Fe 2 (μ-pdt)(CO) 4 (DPEphos)] ( 2 ) (DPEphos =bis(2-diphenyl phosphinophenyl)ether), have been prepared and characterized by IR, 1 H NMR, 31 P NMR, TG and X-ray crystal structure analysis. Structural analysis shows that the [Fe 2 (μ-pdt)(CO) 4( DPEphos)] unit in 1 and 2 includes a butterfly Fe 2 S 2 core, in which each iron atom is five-coordinated with a pseudo-square pyramidal geometry, and the change of the crystallization solvent from CH 2 Cl 2 to toluene leads to the variation of crystallographic system, space group and the weak interactions. DFT studies indicate that the component of the HOMOs and LUMOs at different solvents for [Fe 2 (μ-pdt)(CO) 4( DPEphos)] are nearly identical, which are primarily composed of CO, μ-pdt, Fe atoms and -Ph 2 P groups, coinciding with the change of DOS and PDOS at different solvents. Meanwhile, the HOMO and LUMO energies, HOMO → LUMO energy gap and Mülliken atomic charges at methanol, ethanol, dichloromethane and nitrobenzene are only a little change, which have much more changes than the relevant values at solvent-free model. All these show that the solvent has an important influence on structures and electronic properties of Fe 2 S 2 complexes.
研究领域:
化学
·
材料科学
✓ 已验证
DOI
高影响因子
OPTICS AND LASER TECHNOLOGY
·
2022
·
IF 4.939
Yifeng Shi,Gerile Naren,Ying Zhang,Jiakang Han,Aorigele Bohnuud
Amino acid rare-earth complexes are widely used due to their unique physical and chemical properties. In this study, three kinds of neodymium (III) complexes with octanoyl-aminocarboxylate ligands (abbr. Nd(oct-ala) 3 , Nd(oct-phe) 3 , Nd(oct-ser) 3 ) were prepared by a chemical reaction method in methanol as the solvent. The chemical formulas and coordination modes of the neodymium complexes were determined by elemental analysis, 1 H NMR and FT-IR. Additional analyses by X-ray diffraction (XRD) and scanning electron microscopy (SEM) show that the neodymium complexes have lamellar irregular shapes and long-range disordered amorphous structures. The thermal performance of the complexes was determined by differential scanning calorimetry (DSC) and thermal gravimetry-differential thermal analysis (TG-DTA). Nd(oct-phe) 3 and Nd(oct-ser) 3 appeared glassy when heated. The solubility of the complexes in various organic reagents was also measured. The optical properties of the complexes were examined using UV–Vis absorption, polarizing microscopy observations, fluorescence spectra, quantum yield, and fluorescence lifetime. The luminescence properties of the complexes as a function of temperature were further observed by analysis of temperature-dependent emission spectra. The polarizing microscopy observations show that the three neodymium complexes exhibited the characteristic properties of thermotropic liquid crystals. UV–Vis, fluorescence spectroscopy, and quantum yield results show that they have excellent light absorption and luminescence properties. Temperature-dependent emission spectra show that the complexes have good luminescence properties in the temperature range of 25–160 °C. The powdered complexes and the complexed solutions in methanol were irradiated with 380 nm UV light, resulting in blue-violet light emission. A warm white-light device was constructed to further verify the luminescence of the complexes after combining with three kinds of rare-earth complexes (Nd(oct-phe) 3 , Eu(oct-phe) 3 , and Tb(oct-phe) 3 . The color rendering index (CRI) and color temperature (CCT) were measured. In addition, the density functional theory (DFT) was used to determine the geometric structures ( Fig S1 ), and obtain 1 H NMR, FT-IR spectra of the neodymium complexes ( Fig S2, S3 ). Their structures were further examined by comparing the calculated with the experimental spectra. The results show that the ligands coordinate to the central Nd 3+ through the bidentate chelation mode.
研究领域:
化学
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
Arabian Journal of Chemistry
·
2020
·
IF 4.762
Kechen Song,Shuo Wang,Qiang Sun,Deping Xu
Nano-sheets Al 2 O 3 supported CeO 2 -Fe 2 O 3 binary oxides were prepared by the vacuum impregnation method. The structural and textural properties were characterized by pertinent techniques, and the materials were evaluated as catalysts for the oxidative dehydrogenation of ethylbenzene with carbon dioxide (CO 2 -ODEB). The characterization results show that all samples maintain the hierarchical structure, and CeO 2 -like and Fe 2 O 3 -like solid solutions were formed when changing the Ce-to-Fe molar ratio. The catalytic performances indicate that CeO 2 -Fe 2 O 3 binary oxides were effective for CO 2 -ODEB, and the activity is determined by mobile oxygen, which can facilitate the dehydrogenation process. The DFT studies further identified the reaction pathway and rate-determining step. The inter-transmission of oxygen species and the presence of CO 2 refill the oxygen vacancies and restore the redox cycle of CeO 2 -Fe 2 O 3 binary oxides.
研究领域:
催化化学
·
材料科学
·
理论计算化学
✓ 已验证
产品关联
DOI
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2014
·
IF 2.129
Shuya Cui,Tao Wang,Xiaoli Hu
A new chiral ionic liquid was synthesized from (S)-1-phenylethylamine and it was studied by IR, Raman, polarimetry, NMR and X-ray crystal diffraction. Its vibrational spectral bands are precisely ascribed to the studied structure with the aid of DFT theoretical calculations. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from IR and Raman spectra are assigned based on the results of the theoretical calculations by the DFT-B3LYP method at 6-311G(d,p) level. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The vibrational modes assignments were performed by using the animation option of GaussView5.0 graphical interface for Gaussian program.
研究领域:
化学
·
理论计算
·
材料科学
✓ 已验证
DOI
PubMed
高影响因子
CARBOHYDRATE POLYMERS
·
2024
·
IF 10.7
Yi Qin,Bo Chai,Ya Sun,Xiaohu Zhang,Guozhi Fan,Guangsen Song
A novel cellulose composite (denoted as PEI@MMA-1) with porous interconnected structure was prepared by adsorbing methyl cellulose (MC) onto microcrystalline cellulose (MCC) and cross-linking polyethyleneimine (PEI) with MCC by the action of epichlorohydrin, which had the excellent adsorption property, wettability and elasticity. The performances of PEI@MMA-1 composite for removing tetracycline (TC), Cu 2+ and coexistent pollutant (TC and Cu 2+ mixture) were systematically explored. For single TC or Cu 2+ contaminant, the maximum adsorption capacities were 75.53 and 562.23 mg/g at 30 °C, respectively, while in the dual contaminant system, they would form complexes and Cu 2+ could play a “bridge” role to remarkably promote the adsorption of TC with the maximum adsorption capacities of 281.66 and 253.58 mg/g for TC and Cu 2+ . In addition, the adsorption kinetics, isotherms and adsorption mechanisms of single-pollutant and dual-pollutant systems have been thoroughly investigated. Theoretical calculations indicated that the amide group of TC molecule with the assistance of Cu 2+ interacted with the hydroxyl group of PEI@MMA-1 composite to enhance the TC adsorption capacity. Cycle regeneration and fixed bed column experiments revealed that the PEI@MMA-1 possessed the excellent stability and utility. Current PEI@MMA-1 cellulose composite exhibited a promising application for remediation of heavy metals and antibiotics coexistence wastewater.
研究领域:
环境科学
·
材料科学
✓ 已验证
DOI
PubMed
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
·
纳米技术
·
气体传感
·
环境监测
·
电子器件
✓ 已验证
产品关联
DOI
高影响因子
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
·
2023
·Vol. 24
·期 11
·9480
·
IF 5.6
Jiajun Xu,Meifen Huang,Liang Jiao,Haijun Pang,Xia Wang,Rui Duan,Qiong Wu
The development of high-performance fluorescence probes has been an active area of research. In the present work, two new pH sensorsZn-3,5-Cl-saldmpnandZn-3,5-Br-saldmpnbased on a halogenated Schiff ligand (3,5-Cl-saldmpn= N, N′-(3,3′-dipropyhnethylamine) bis (3,5-chlorosalicylidene)) with linearity and a high signal-to-noise ratio were developed. Analyses revealed an exponential intensification in their fluorescence emission and a discernible chromatic shift upon pH increase from 5.0 to 7.0. The sensors could retain over 95% of their initial signal amplitude after 20 operational cycles, demonstrating excellent stability and reversibility. To elucidate their unique fluorescence response, a non-halogenated analog was introduced for comparison. The structural and optical characterization suggested that the introduction of halogen atoms can create additional interaction pathways between adjacent molecules and enhance the strength of the interaction, which not only improves the signal-to-noise ratio but also forms a long-range interaction process in the formation of the aggregation state, thus enhancing the response range. Meanwhile, the above proposed mechanism was also verified by theoretical calculations.Keywords:Schiff base complex;fluorescent probe;pH detection;halogen bond;supramolecular aggregates;DFT studies
研究领域:
化学
·
材料科学
·
生物分析
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Crystals
·
2020
·Vol. 10
·期 4
·334
·
IF 2.404
Qiong Wu,Jian-Chang Xiao,Cun Zhou,Jin-Rong Sun,Mei-Fen Huang,Xindi Xu,Tianyu Li,Hui Tian
To identify the effects of halogen bonding in the architecture of Schiff base complex supramolecular networks, we introduced halogenated Schiff-base3-Br-5-Cl-salen asligand and isolated a new salen-type manganese(III) complex [MnIII(Cl)(H2O)(3-Br-5-Cl-salen)] (1) where3-Br-5-Cl-salen=N,N’-bis(3-bromo-5-chlorosalicylidene)-1,2-diamine. The complex was investigated in the solid-state for halogen bonds (XBs) by single crystal X-ray structure analysis. Meanwhile, theoretical calculations were carried out to rationalize the formation mechanism of different types of XBs in the complex. The analysis result of electronic structure of the halogen bonds indicated that the chlorine atom coordinated to the Mn(III) center possesses the most negative potential and acts as anionic XB acceptor (electron donor) to the adjacent substituted halogens on the ligand, meanwhile the intermolecular Mn-Cl···X-C halogen bonding plays a significant role in directing the packing arrangement of adjacent molecules and linking the 2D layers into a 3D network. In order to verify the above results and acquire detailed information, the title complex was further analyzed by using the Hirshfeld surface analyses.Keywords:halogen bond;Schiff-base complex;DFT studies;charge distribution;Hirshfeld surfaces;supramolecular networks
研究领域:
化学
·
理论化学
·
晶体学
✓ 已验证
DOI
高影响因子
Journal of Hazardous Materials Advances
·
2023
·
IF 0
Shahzad Afzal,Andleeb Mehmood,Lingyue Jin,Ke Pan,Munir Ahmad,Dandan Duan,Yang Wei,Waseem Raza,Tianwei Hao,Hafiz Muhammad Adeel Sharif,Muhammad Sohail,Fengyuan Chen
An economical and environment-friendly material as a catalyst is highly desirable to activate peroxymonosulfate (PMS) into reactive oxygen species (ROS). Cobalt-doped dumbbell-shaped manganese oxide (CoX˗MnO x where X = 1.0, 6.0, 12.0, 18.0, and 24.0 mM) was synthesized as a PMS-activator for degrading organic pollutants in wastewater. We have developed a green, facile, and low-temperature route without any organic solvents, and templates to synthesize Co-doped dumbbell-shaped MnO x with hierarchical porosity. It is the first-ever research to use these materials for peroxymonosulfate activation. The microstructure contained nanoparticles that self-assembled into a maze-like dumbbell-shaped mesostructure. Phenol degradations after 9 min of Co18-MnO x /PMS, MnO x /PMS, Co 3 O 4 /PMS, PMS, and adsorption were 100%, 27%, 33%, 17%, and 5%, respectively. The Co18-MnO x morphology, microstructure, textural properties, and catalytic efficiency were well-retained after recycling. Compared to SO 4 ·− and · OH, 1 O 2 and O 2 ·− were the dominant ROS. The balance among redox couples of different species (Co 2+ /Co 3+ , Mn 3+ /Mn 4+ , O 2− /O 2 ) and PMS decomposition enabled ROS production. The high catalytic activity was assigned to the Mn/Co synergism, hierarchical microstructure, and ROS. Furthermore, the DFT study investigated the difference between the activation mechanism of PMS (adsorption and electron transfer) on MnOx and Co-MnOx surfaces. Our research devised a facile procedure to synthesize other transition metals doped MnO x for advanced oxidation processes and multipurpose applications.
研究领域:
环境科学
·
材料科学
✓ 已验证
DOI
ChemPlusChem
·
2024
·
IF 3
Yong Wang,Xueying Lin,Xianyu Ying,Shan Hu,Hongjun Zhu
A facile C–H amination of quinazoline employing N-fluorobenzenesulfonimide (NFSI) as the amination source has been disclosed in the absence of any metal, oxidant or additive. The methodology shows a board range of quinazolines with different functional groups in moderate to good yields up to 87%. Furthermore, gram-scale reaction, desulfonylation to amine and synthesis of pharmaceutical intermediate were also investigated, which demonstrates potential applications in medicinal chemistry. A plausible amination mechanism is proposed via F+ transfer accompanied by the removal of one molecule of PhSO2F. DFT studies with experimental work suggest that the mechanism via F+ transfer is more favorable than the free radical one.
研究领域:
有机化学
·
药物化学
·
合成化学
✓ 已验证
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）