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Structures and stability of isomers of[Si,N,N,P]system

Science china chemistry 2004年第2期47卷 98-105页

作者： kan wei1, yu haitao1,{2., fu honggang1,2.& sun jiazhong1,2.1. college of chemistry and chemical engineering, heilongjiang University, harbin 150080, china 2. State Key Laboratory of Theoretical and Computational chemistry, Institute of Theoretical chemistry, Jilin University, Changchun 13002., china college of chemistry and {2. engineering Heilongjiang University Harbin China State Key Laboratory of Theoretical and Computational chemistry Institute of Theoretical Chemistry Jilin University Changchun China

Some stationary points on the potential energy surface of [Si, N, N, P] system were located at the B3LYP/6-311G(d) and QCISD(t)/6-311+G(2.f)(single-point) levels of theory, while the isomerization, structures, and stability of these obtained isomers were suggested. The computed results indicate that only four-membered ring isomer SiNPN(E1, 2.'), which possesses butterfly-like structure and Si-P cross bonding, is kinetically stable in all optimized isomers. Other isomers may be considered as kinetically unstable towards isomerization or dissociation because of the corresponding smaller reaction barriers. {2.rthermore, the present paper also proposes electronic and geometric structures, vibrational frequencies and the corresponding vibrational modes, dipole moments, and rotational constants of isomer E1. To make use of the computed results, we can clearly know that the reaction pathway via an intermediate E3 (SiNPN) is the most favorable channel producing isomer E1 from fragments SiN(2.) and PN (1Σ), which have been well characterized in space, and thus, isomer E1 can be considered as a candidate for interstellar observation. The reaction enthalpy of SiN(2.) + PN(1Σ)→ E1 and the standard enthalpy of formation of isomer E1 are 2.5.2. and 457.99 kJ/mol, respectively, at 2.8.15 K. Keywords potential energy surface - [Si,N,N,P] system - isomerization - kinetic stability

关键词： potential energy surface, [Si,N,N,P] system, isomerization, kinetic stability.

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Structures and stability of isomers of[C,N,N,P]system

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Science china chemistry 2005年第5期48卷 415-423页

作者： kan wei1,2. ZHONG Hua1, yu haitao1,{2.,3 & sun jiazhong1,3 1. School of chemistry and Materials Science, heilongjiang University, harbin 150080, china 2. School of chemistry and chemical engineering, Qiqihar University, Qiqihar 161006, china 3. State Key Laboratory of Theoretical and Computational chemistry, Institute of Theoretical chemistry, Jilin University, Changchun 13002., china School of chemistry and Materials Science Heilongjiang University Harbin China School of chemistry and chemical {2. Qiqihar University Qiqihar China Jilin University Changchun China

Nine isomers, twenty transition states, and some relative dissociation fragments of [C,N,N,P] system were located at the B3LYP/6-311G(d) and QCISD(t)/6-311+G(2.f) (single-point) levels of theory, and the isomerization, structures, and stability of these obtained isomers were suggested. The results indicate that four nonlinear chainlike isomers NCNP, NCPN, CNPN, and CNNP with 2.′ electronic state are kinetically stable. Other isomers are kinetically unstable to-wards isomerization or dissociation because of the corresponding smaller reaction barriers. furthermore, calculated vibrational frequencies, rotational constants, dipole moments, the first adiabatic ionization energies, and adiabatic electron affinities of the four isomers may provide some theoretical information that is helpful for identifying their existence in future laboratory and interstellar investigations. The results are also compared with [Si,N,N,P] system.

关键词： potential energy surface, [C,N,N,P] system, isomerization, kinetic stability.

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Niduenes A-F,six functionalized sesterterpenoids with a pentacyclic 5/5/5/5/6 skeleton from endophytic fungus Aspergillus nidulans

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Chinese chemical Letters 2024年第9期35卷 202-205页

作者： Aimin fu Chunmei Chen Qin li Nanjin Ding Jiaxin Dong {2. Chen Mengsha wei weiguang sun Hucheng Zhu Yonghui Zhang Hubei Key Laboratory of Natural Medicinal chemistry and Resource Evaluation School of PharmacyTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430030China

Niduenes A-F(1-6),six novel sesterterpenoids with unprecedented 5/5/5/5/6 pentacyclic ring skeleton were isolated from endophytic fungus Aspergillus *** 1 and 2.represent the first examples of aromatic pentacyclic *** structures and configurations were elucidated by spectroscopic data and single-crystal X-ray diffraction *** 4 demonstrated potent resensitization of SW62./AD300 cells to paclitaxel(PTX).Rhodamine 12. accumulation assay and docking analysis further support that 4 inhibitory the efflux function of P-glycoprotein(P-gp).

关键词： Aspergillus nidulans Sesterterpenoids Aromatic sesterterpenoids Structure elucidation Single-crystal X-ray diffraction Biosynthetic pathways

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MOF-derived Cu embedded into N-doped mesoporous carbon as a robust support of PdAu nanocatalysts for ethanol electrooxidation

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Rare Metals 2024年第3期43卷 1083-1094页

作者： yu-fu Huang Peng Wu Jun-Ping Tang Jian Yang Jing {2. Shuai Chen Xue-{2.ng Zhao ChengChen Bin-wei Zhang Yan-yun Ma wei-Heng Shi Dong-Hai {2.n Shi-Gang sun School of Energy and Materials Shanghai Engineering Research Center of Advanced Thermal Functional MaterialsShanghai Key Laboratory of Engineering Materials Application and EvaluationShanghai Polytechnic UniversityShanghai201209China State Key Laboratory of Physical chemistry of Solid Surfaces Department of ChemistryCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen361005China School of chemistry and chemical {2. Chongqing UniversityChongqing401331China Center of Advanced Energy Technology and Electrochemistry Institute of Advanced Interdisciplinary StudiesChongqing UniversityChongqing400044China Institute of functional Nano&Soft Materials(fuNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou215123China Department of Materials Science and engineering Drexel UniversityPhiladelphiaPA19104USA

Metal-organic frameworks(MOFs)h ave attracted widespread attention due to their large surface area and porous *** designing the nanostructures of MOFs to promote their application in ethanol electrooxidation is still a ***,a novel Cu-NCNs(Cu-nitrogen-doped carbon nanotubes)support was synthesized by pyrolysis of melamine(MEL)and Cu-ZIF-8 together,and then,Pd-Au nanoalloys were loaded by sodium borohydride reduction method to prepare PdAu@Cu-NCNs *** generating mesoporous carbon with high specific surface area and favorable electron and mass transport can be used as a potential excellent carrier for PdAu *** addition,the balance of catalyst composition and surface structure was tuned by controlling the content of Pd and ***,the best-performed Pd_(2.Au_(2.@Cu-NCN-1000-2.where 1000 means the carrier calcination temperature,and 2.means the calcination constant temperature time)catalyst exhibits better long-term stability and electrochemical activity for ethanol oxidation in alkaline media(4.80 A·mg^(-1)),which is 5.05 times higher than that of commercial Pd/C(0.95 A·mg^(-1)).Therefore,this work is beneficial to further promoting the application of MOFs in direct ethanol fuel cells(DEFCs)and can be used as inspiration for the design of more efficient catalyst support structures.

关键词： Metal-organic frameworks(MOFs) N-doped Mesoporous carbon PdAu Ethanol electrooxidation

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Constructing oxygen deficiency-rich V_(2.O_(3)@PEDOT cathode for high-performance aqueous zinc-ion batteries

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Rare Metals 2024年第2期43卷 635-646页

作者： Dong-Fei sun Zi-Juan Wang Tian Tian Xin yu Dan-Dan yu Xiao-Zhong Zhou Guo-fu Ma Zi-Qiang Lei Key Laboratory of Eco-functional Polymer Materials of the Ministry of Education Key Laboratory of Eco-environmental Polymer Materials of Gansu ProvinceSchool of College of Chemistry and Chemical EngineeringNorthwest Normal UniversityLanzhou730070China

Aqueous zinc-ion batteries(AZIBs)have attracted widespread attention due to the advantages of high safety and environmental *** V_(2.O_(3) is a promising cathode,the strong electrostatic interaction between Zn^(2.) and V_(2.O_(3) crystal,and the sluggish reaction kinetics still limit their application in ***,the oxygen defects rich V_(2.O_(3) with conducive poly(3,4-ethylenedioxythiophene)(PEDOT)shell(V_(2.O_(3)-Od@PEDOT)was fabricated for AZIBs by combining the sul{2.r-assisted thermal reduction and in-situ polymerization *** introduced oxygen vacancies of V_(2.O_(3)–Od@PEDOT weaken the electrostatic interaction between Zn^(2.) and the host material,improving the interfacial electron transport,while the PEDOT coating enhances the structural stability and conductivity of V_(2.O_(3),thus accelerating the reaction *** on the advantages,V_(2.O_(3)–Od@PEDOT electrode delivers a reversible capacity of 495 mAh·g^(−1) at 0.1 A·g^(−1),good rate capability(189 mAh·g^(−1)at 8.0 A·g^(−1)),and an impressive cycling stability with 90.1%capacity retention over 1000 cycles at 8.0 A·g^(−1).The strategy may provide a path for exploiting the other materials for high performance AZIBs.

关键词： Oxygen defects V_(2.O_(3) PEDOT Electrochemical self-optimization Aqueous zinc-ion batteries

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Folding encapsulation toward lindqvist polyoxometalates within adaptive coordination cages for catalysis

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Science china chemistry 2024年

作者： Ying-Mei Zhong Jin-Jin Xuan Xu-Jie Qin Han Xiao Zi-Jun Xia li-Peng Zhou Xiao-Qing Guo yu-Hang Hu Lu Zhang Chun-Sen li li-Xuan Cai Qing-fu sun State Key Laboratory of Structural chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences college of chemistry and Materials Science Fujian Normal University University of Chinese Academy of Sciences

In nature,enzymes at specific folded conformations exhibit high substrate complementarity,enabling them to efficiently and selectively catalyze biochemical *** by enzymes,coordination cages with conformational dynamics have been designed and are receiving increasing attention due to their versatile applications in allosteric guest binding and *** present here two enzyme-mimicking adaptive macrocycle-based coordination cages,Pd2.1.and Pd2.2.,from macrocycle-based ligands（L1and L2. and the encapsulation and stabilization of lindqvist polyoxometalates anions M6O192.（M=W or Mo） in neutral aqueous solution.X-ray crystallographic studies have verified the formation of 1:1 host-guest complexes of two Pd2.L2.cages and the W6O192.anion,via an induced-fit folding *** with the free host,Pd2.1.exhibited an induced-fit semi-folded conformation in the inclusion complex,while Pd2.2.adopted an induced-fit fully-folded ***,the Mo6O19?Pd2.2.ost-guest complexes demonstrate high yield and selectivity in the oxidative decontamination reaction of the sulfur mustard simulant,2.chloroethyl ethyl *** work not only sheds light on the importance of conformational adaptability in enzyme-like systems but also paves the way for protecting labile POM clusters via host-guest encapsulation toward enhanced catalytic performance in aqueous solution.

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Pt-Te alloy nanowires towards formic acid electrooxidation reaction

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Journal of Energy chemistry 2023年第10期85卷 481-489,I0013页

作者： Bin sun yu-Chuan Jiang Qing-{2.ng Hong Xue {2.u fu-Min {2. Dong-Sheng {2. yun Yang yu Chen Key Laboratory of Macromolecular Science of Shaanxi Province School of Materials Science and EngineeringShaanxi Normal UniversityXi’an 710062ShaanxiChina Nanomaterials and chemistry Key Laboratory Wenzhou UniversityWenzhou 325035ZhejiangChina School of chemistry and chemical {2. Huazhong University of Science and TechnologyWuhan 430074HubeiChina college of Materials and chemical {2. Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion MaterialsChina Three Gorges UniversityYichang 443002HubeiChina

The high-performance anodic electrocatalysts is pivotal for realizing the commercial application of the direct formic acid {2.el *** this work,a simple polyethyleneimine-assisted galvanic replacement reaction is applied to synthesize the high-quality PtTe alloy nanowires(PtTe NW)by using Te NW as an efficient sacrificial *** existence of Te atoms separates the continuous Pt atoms,triggering a direct reaction pathway of formic acid electrooxidation reaction(FAEOR)at PtTe *** one-dimensional architecture and highly active sites have enabled PtTe NW to reveal outstanding electrocatalytic activity towards FAEOR with the mass/specific activities of 1091.2. mA mg^(-1)/45.34 A m^(-2.at 0.643 V potential,which are 44.72.2..16 and 2..2./11.75 times bigger than those of the commercial Pt and Pd nanoparticles,*** {2.nctional theory calculations reveal that Te atoms optimize the electronic structure of Pt atoms,which decreases the adsorption capacity of CO intermediate and simultaneously improves the durability of PtTe NW towards *** work provides the valuable insights into the synthesis and design of efficient Pt-based alloy FAEOR electrocatalysts.

关键词： Formic acid electrooxidation PtTe alloy nanowires Galvanic replacement reaction Reaction pathway fuel cells

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基于手性固定相-GC-MS的抑霉唑光学纯度分析研究

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化学研究与应用 2024年第10期36卷 206-210页

作者：王雨露王麒瑞李刚朱军峰韩翔龚频张楠李侃社陈福欣西安科技大学化学与化工学院陕西西安710054 陕西科技大学食品与生物工程学院陕西西安710021

针对手性农药广泛使用、手性安全日益关注的现实问题,基于手性固定相-GC-MS构建抑霉唑光学纯度的快速分析方法。应用经过改性的二甲基硅基-β-环糊精CYCLOSIL-B手性色谱柱,基于气相色谱-质谱联用技术,对手性农药抑霉唑进行了对映异构体... 详细信息

针对手性农药广泛使用、手性安全日益关注的现实问题,基于手性固定相-GC-MS构建抑霉唑光学纯度的快速分析方法。应用经过改性的二甲基硅基-β-环糊精CYCLOSIL-B手性色谱柱,基于气相色谱-质谱联用技术,对手性农药抑霉唑进行了对映异构体的分析,且在15.62.~500μg·mL^(-1)的线性范围良好。同时用小鼠血浆初步验证了抑霉唑的血浆蛋白结合率实验,结果表明,其对映异构体的血浆蛋白结合率有所不同,分别为76.02.和81.41%,在生物体内存在的立体选择性差异。对抑霉唑提供了一种快速、高效、简便的光学纯度的分析方法,为农药的高效利用及手性安全提供了一定条件。

关键词：农药手性分析抑霉唑 GC-MS 血浆蛋白结合

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Synthesis and Characterization of Two New Organically Templated Open-framework Uranium Phosphites

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Chinese Journal of Structural chemistry 2006年第11期25卷 1380-1386页

作者： XU Jian-fu li Hao-Hong CAO Yan-Ning HUANG Chang-Cang ZHANG Han-Hui liU Dong-Sheng YANG Qi-yu sun Rui-Qing college of chemistry and {2. engineering Fuzhoi University Fuzhou Fujian 350002 China Department of chemistry Jinggangshan College Ji ＇an Jiangxi 343009 China

Two organically templated uranium phosphites, （C4H12.）（UO2.（HPO3）（NO3）（Mr = 486.16） 1 and （C16H36N）2.UO2.2.H2.O3）2.HPO3）（NO3）2.（Mr= 1390.95） 2. were prepared by evaporation from aqueous solution of uranyl nitrate, phosphite acid and their respective organic ammonium hydroxids. Their structures were determined by single-crystal X-ray diffraction and further characterized by infrared and fluorescence spectroscopy. In 1, pentagonal [UO7] bipyramids share comers with three [HPO3]2. tetrahedra and one edge with a [NO3]- anion to form [（UO2.- （HPO3）（NO3）]^- ladder-like chains parallel to the b axis. The structure of 2.is also based upon one-dimensional anionic [（UO2.2.H2.O3）2.HPO3）（NO3）2.2.chains of comer-sharing penta- gonal [UOT] bipyramids with [H2.O3]- and [HPO3] tetrahedra, which is still unknown in structural {2. of uranium so far. Crystal data for 1： monoclinic, space group C2.m, a = 2..808（7）, b = 6.9605（15）, c = 8.357（2. A, β = 98.32.（15）°, V= 12.5.2.6） A^3, Z = 4, Dc = 2.573 g/cm^3, F（000） = 888, μ = 13.086 mm^-1 the final R = 0.0418 and wR = 0.0906 （I 〉 2.（I））; and those for 2. monoclinic, space group C2.c, a = 36.4549（8）, b = 14.52.6（11）, c = 2..82.3（11） A, β = 101.7440（8）°, V= 10799.7（10） A3, Z = 8, Dc= 1.711 g/cm^3, F（000） = 542.,μ = 6.144 mm^-1, the final R= 0.0368 and wR= 0.0865 （I〉 2.（I））.

关键词： uranium phosphite organically templated crystal structure fluorescence

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PDGFA-associated protein 1 is a novel target of c-Myc and contributes to colorectal cancer initiation and progression

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Cancer Communications 2022年第8期42卷 750-767页

作者： Hong-Yong Cui wei wei Mei-Rui Qian Ruo-Fei Tian Xin {2. Hong-wei li Gang Nan Ting Yang Peng lin Xi Chen yu-Meng ZhuBin Wang Xiu-Xuan sun Jian-Hua Dou Jian-li Jiang ling li Shi-Jie Wang Zhi-Nan Chen National Translational Science Center for Molecular Medicine&Department of Cell Biology Fourth Military Medical UniversityXi’anShaanxi 710032P.R.China State Key Laboratory of Cancer Biology and National Clinical Research Center for Digestive Diseases Xijing Hospital of Digestive DiseasesFourth Military Medical UniversityXi’anShaanxi 710032P.R.China Department of Clinical Medicine Medical College of Yan’an UniversityYan’anShaanxi 716000P.R.China Key Laboratory of Synthetic and Natural functional Molecule of the Ministry of Education College of Chemistry and Materials ScienceNorthwest UniversityXi’anShaanxi 710127P.R.China

Background:The mechanism underlying colorectal cancer(CRC)initiation and progression remains elusive,and overall survival is far from *** studies have shown that PDGFA-associated protein 1(PDAP1)is upregulated in several cancers including ***,we aimed to identify the cause and consequence of PDAP1 dysregulation in CRC and evaluate its role as a potential therapeutic ***:Multi-omics data analysis was performed to identify potential key players in CRC initiation and ***(IHC)staining was applied to determine the expression pattern of PDAP1 in CRC ***1 conditional knockout mice were used to establish colitis and CRC mouse *** sequencing,a phosphoprotein antibody array,western blotting,histological analysis,5-bromo-2.-deoxyuridine(BrdU)incorporation assay,and interactome analysis were applied to identify the underlying mechanisms of PDAP1.A human patient-derived xenograft(PDX)model was used to assess the potential of PDAP1 as a therapeutic ***:PDAP1 was identified as a potential key player in CRC development using multi-omics data ***1 was overexpressed in CRC cells and correlated with reduced overall *** investigation showed that PDAP1 was critical for the regulation of cell proliferation,migration,invasion,and ***,depletion of Pdap1in intestinal epithelial cells impaired mucosal restitution in dextran sulfate sodium salt-induced colitis and inhibited tumor initiation and growth in colitis-associated *** studies showed that c-Myc directly transactivated PDAP1,which contributed to the high PDAP1 expression in CRC ***1 interacted with the juxtamembrane domain of epidermal growth factor receptor(EGFR)and facilitated EGFRmitogen-activated protein kinase(MAPK)signaling activation,which resulted in FOS-related antigen 1(FRA-1)expression,thereby facilitating CRC progres***,silencing of PDAP1 could hinder the

关键词： carcinogenesis colorectal cancer FRA-1 PDAP1 c-Myc

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