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Crystal Structure and DFT Studies of a Triazole Derivative: 4-(2-Hydrobenzylideneamino)-3-(1,2,4-triazol-4-yl-methyl)1H-1,2,4-triazole-5(4H)-thione

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Chemical Research in Chinese Universities 2007年第3期23卷 343-348页

作者： LI Wei-hua ZHANG Shu-fang LIU fa-qian HOU Bao-rong Institute of Oceanology Chinese Academy of Sciences Qingdao 266071 P. R. China Graduate School of the Chinese Academy of Sciences Beijing 100049 P. R. China Key Laboratory of Advanced materials Qingdao University of Science and Technology Qingdao 266042 P. R. China

A novel triazole derivative 4-（ 2-hydrobenzylideneamino ） -3-（ 1,2,4-triazol-4-ylmethyl ） -1H-1,2,4-triazole-5 （4H）-thione（1） was synthesized and characterized using elemental analysis, FTIR, and 1^H NmR, and its crystal structure was determined via X-ray single crystal diffraction analysis. Crystal data： monoclinic, P2 （ 1 ）/c, a = 0. 83335（9） nm, b = 1. 49777（16） nm, c = 1. 14724（12） nm,β = 107. 990（2）°, D = 1. 470 mg/m^3, and Z =4. The geometries and the vibrational frequencies were determined using the density functional theory（DFT） method at the B3LYP/6-31G^＊ level. To demonstrate the accuracy of the reaction route of compound 1, one of the important intermediates was also tested using the same method. The structural parameters of the two compounds calculated using the DFT study are close to those of the crystals, and the harmonic vibrations of the two compounds computed via the DFT method are in good agreement with those in the observed IR spectral data. The thermodynamic properties of the title compound were calculated, and the compound shows a good structural stability at normal temperature. The test results of biological activities show that it has a certain bactericidal ability.

关键词： Triazoles Synthesis Crystal structure DFT

Telmisartan Attenuates the Growth of Epithelium-like Cells and Glomerular Injury in Spontaneously Hypertensive Rats

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Current medical Science 2021年第3期41卷 498-504页

作者： Zhi ZHANG fa-zhan WANG Zai-xin LI Xiang-rong SONG College of Biological Engineering Sichuan University of Science&EngineeringZigong 643000China State Key Laboratory of Biotherapy and Cancer Center Sichuan UniversityChengdu 610041China

The abnormal growth of epithelium-like cells has been noticed in spontaneously hypertensive rats(SHRs)with hypertensive ***,the characteristics of abnormal epithelium-like cells and their pathogenesis in hypertensive nephropathy are not fully *** the present study,we investigated the correlation of epithelium-like cells with glomerular injury,and the effects of early drug intervention with telmisartan,an anti-hypertensive drug,on the growth of epithelium-like *** results showed that the epithelium-like cells were obviously observed lining along the luminal surface of Bowman’s capsule in glomeruli,significantly resulting in the atrophy of the glomerular *** of the epithelium-like cells strongly expressed proliferating cell nuclear antigen(PCNA)and vimentin,indicating active cellular *** incidence of epithelium-like cells varied from 13.6%to 54.4%of glomeruli in 48-week-old SHRs,and from 5.1%to 18.0%of glomeruli in age-matched Wistar-Kyoto(WKY)rats(Pmed an obvious correlation between the incidence of epithelium-like cells and the glomerular ***,early intervention with telmisartan could dramatically attenuate the progression of epithelium-like cells ***,no significant effect of telmisartan on the established epithelium-like cells was *** together,we demonstrated the involvement of abnormal epithelium-like cells growth in glomerular injury during hypertensive nephropathy in SHRs,and firstly showed the positive effects of the anti-hypertensive drug on the progression of epithelium-like cells growth.

关键词： hypertension epithelium-like cell glomerular injury telmisartan spontaneously hypertensive rats(SHRs)

A quantum chemistry study on reaction mechanisms of SO_2 with O_3 and H_2O_2

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2009年第9期10卷 1327-1333页

作者： Shu-dong JIANG Zhi-hua WANG Jun-hu ZHOU Zheng-cheng WEN Ke-fa CEN State Key Laboratory of Clean Energy Utilization Zhejiang University Hangzhou 310027 China

Reaction mechanisms of SO2 with O3 and H2O2 were investigated using quantum chemistry ab initio methods. Structures of all reactants, products, and transition states were optimized at the B3LYP/6-311G＋（3df,2p） level, and energy calculations were made at the G2m level. SO2 reactions with O3 and H2O2 occurred by O-abstraction and OH-abstraction by SO2, respectively, at length forming SO3＋O2 （3Eg） and H2SO4. For SO2＋O3 reactions the barrier height was predicted to be 9.68 kcal/mol with a rate constant of 3.61 × 10^-23 cm^3/（molecule.s） at 300 K, which is below the experimental upper limit. The rate constant predicted for this reaction accords well with the one provided by National Institute for Standards and Technology （NIST） in 250-500 K. For SO2＋H2O2 reactions the barrier height was predicted to be 62.39 kcal/mol with a rate constant of 2.48× 10^-61 cm^3/（molecule.s） at 300 K.

关键词： Sulfur dioxide Ozone Hydrogen peroxide Reaction mechanism Rate constant Quantum chemistry

Syntheses, Crystal Structures and Antibacterial Activities of Two New methyl 12-Alkylamino-13,14-dinitrodeisopropyl-dehydroabietates

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Chinese Journal of Structural Chemistry 2019年第2期38卷 257-262,167页

作者： CHEN Hao GENG Yi WANG Shi-fa GU Wen Jiangsu Provincial Key Lab for the Chemistry and Utilization of Agro-forest Biomass Jiangsu Key Lab of Biomass-based Green Fuels and Chemicals College of Chemical Engineering Nanjing Forestry University

The title compounds(5 a and 5 b) were synthesized from dehydroabietic acid and characterized by mS, IR, NmR and elemental analysis. The crystal structure of compound 5 a was determined by single-crystal X-ray diffraction. The compound is of monoclinic system, space group P21 with a = 8.0860(16), b = 14.011(3), c = 9.799(2) ?, β = 106.31(3)?, Z = 2, V = 1065.5(4) ?3, mr = 431.48, Dc = 1.345 mg/m3, S = 1.002, μ = 0.099 mm-1, F(000) = 460, the final R = 0.0617 and wR = 0.1532 for 1397 observed reflections(I > 2σ(I)). The preliminary antibacterial assay showed that compound 5 a exhibited considerable inhibitory activity against Bacillus subtilis, Staphylococcus aureus and methicillin-resistant S. aureus(mRSA) with mIC values of 2～8 μg/mL.

关键词： dehydroabietic acid synthesis crystal structure antibacterial activity

Decomposition of dimethyl sulfide in a wire-cylinder pulse corona reactor

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2009年第1期10卷 127-132页

作者： Jian-tao YANG Yao SHI Jie CHEN Qing-fa SU Da-hui WANG Jing CAO Department of Environmental Science Zhejiang University Hangzhou 310028 China

Decomposition of dimethyl sulfide (DmS) in air was investigated experimentally by using a wire-cylinder dielectric barrier discharge (DBD) reactor at room temperature and atmospheric pressure.A new type of high pulse voltage source with a thyratron switch and a Blumlein pulse-forming network (BPFN) was adopted in our *** maximum power output of the pulse voltage source and the maximum peak voltage were 1kW and 100kV,*** important parameters affecting odor decomposition,including peak voltage,pulse frequency,gas flow rate,initial concentration,and humidity,which influenced the removal efficiency,were *** results showed that DmS could be treated effectively and almost a 100% removal efficiency was achieved at the conditions with an initial concentration of 832mg/m3 and a gas flow rate of 1000ml/*** boosts the removal efficiency and improves the energy yield (EY) *** EY of 832mg/m3 DmS was 2.87mg/kJ when the relative humidity was above 30%.In the case of DmS removal,the ozone and nitrogen oxides were observed in the exhaust *** carbon and sulfur elements of DmS were mainly converted to carbon dioxide,carbon monoxide and sulfur ***,sulfur was discovered in the *** to the results,the optimization design for the reactor and the matching of high pulse voltage source can be reckoned.

关键词： Pulse corona discharge Blumlein pulse-forming network (BPFN) Decomposition Dimenthyl sulfide (DmS) Specific energy density Energy yield (EY)

Sirolimus treatment for neonate with blue rubber bleb nevus syndrome:A case report

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World Journal of Clinical Cases 2021年第23期9卷 6929-6934页

作者： Si-Si Yang ming Yang Xiao-Jie Yue Jin-fa Tou Department of Neonatal Surgery The Children’s HospitalZhejiang University School of MedicineHangzhou 310000Zhejiang ProvinceChina Department of Burn and Plastic Surgery The Children’s HospitalZhejiang University School of MedicineHangzhou 310000Zhejiang ProvinceChina

BACKGROUND Blue rubber bleb naevus syndrome(BRBNS)is a rare disease that usually presents with multiple venous malformations in the skin and gastrointestinal *** located in the gastrointestinal tract always result in chronic gastrointestinal bleeding and severe *** successful management of BRBNS with sirolimus had been reported in many institutions,due to its impact on signaling pathways of ***,the experience in treatment of neonates with BRBNS was *** SUmmARY A 38-day-old premature female infant born with multiple skin lesions,presented to our center complaining of severe anemia and *** examination demonstrated that hemoglobin was 5.3 g/dL and contrast-enhanced abdominal computed tomography showed multiple low-density space-occupying lesions in the right lobe of the *** was diagnosed as having BRBNS based on typical clinical and examination *** patient was treated by transfusions twice and hemostatic drugs but symptoms of anemia were difficult to alleviate.A review of BRBNS case reports found that patients had been successfully treated with *** the patient was treated with sirolimus at an average dose of 0.95 mg/m2/d with a target drug level of 10-15 ng/*** 28 mo of treatment,the lesion was reduced,hemoglobin returned to normal,and there were no adverse drug *** This case highlights the dosing regimen and plasma concentration in neonates,for the current common empiric dose is high.

关键词： Cutaneous hemangioma Vascular malformation Sirolimus Rapamycin Blue rubber bleb nevus syndrome Case report

Thermal Physical Properties of Al-coated Diamond/Cu Composites

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Journal of Wuhan University of Technology(materials Science) 2015年第2期30卷 315-319页

作者：朱聪旭 ZHU Xuliang ZHAO Hongxiao fa Wenjun YANG Xiaogang 郑直 Key Laboratory of micro-Nano materials for Energy Storage and Conversion of Henan Province Institute of Surface Micro and Nano Materials Xuchang University State Grid Tianjin Electric Power Research Institute

To acquire a well bonded interface between the copper and the diamond particles in diamondcopper matrix composites, an available process to apply a vapor deposited aluminum（Al） coating onto diamond particles was used to solve this interfacial problem. The diamond-copper matrix composites were prepared by spark plasma sintering（SPS） process and the effect of Al-coated diamond particles was demonstrated. The experimental results showed that the densification, interfacial bonding and thermal conductivity of Al-coated composites were evidently improved compared to those of the uncoated composites. A maximum thermal conductivity（TC） of 565 W/（m·K） was obtained in the coated composite containing 50vol% diamond particles sintered at 1163 K. Additionally, the experimental data of thermal conductivity and coefficient of thermal expansion（CTE） were compared with the predictions from several theoretical models.

关键词： diamond Cu thermal properties microstructures SPS

Effects of sediment load on the abrasion of soil aggregate and hydraulic parameters in experimental overland flow

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Journal of Integrative Agriculture 2020年第4期19卷 1117-1126页

作者： WANG Jun-guang YU Bing NI Shi-min GUO Zhong-lu CAI Chong-fa Key Laboratory of Arable Land Conservation(middle and Lower Reaches of Yangtze River) Ministry of Agriculture and Rural Affairs/College of Resources and EnvironmentHuazhong Agricultural UniversityWuhan 430070.P.R.China Hubei Water Resources Research Institute Wuhan 430070.P.R.China

The breakdown of soil aggregates under rainfall and their abrasion in overland flow are important processes in water erosion due to the production of more fine and transportable particles and,the subsequent significant effect on the erosion ***,little is known about the effects of sediment load on the soil aggregate abrasion and the relationship of this abrasion with some related hydraulic ***,the potential effects of sediment load on soil aggregate abrasion and hydraulic parameters in overland flow were investigated through a series of experiments in a 3.8-m-long hydraulic flume at the slope gradients of 8.7 and 26.8%,unit flow discharges from 2×10^-3 to 6×10^-3 m^2 s^-1,and the sediment concentration from 0 to 110 kg *** the aggregates from Ultisols developed Quaternary red clay,Central *** results indicated that discharge had the most significant(Pment feed rate,with contributions of 39.66 and 34.12%at the slope gradients of 8.7 and 26.8%,*** abrasion degree of aggregates was found to increase as a power function of the sediment ***,the flow depth,friction factor,and shear stress increased as a power function along with the increase of sediment concentration at different slope gradients and *** number was obviously affected by sediment concentration and it decreased as sediment concentration *** ratio of the residual weight to the initial weight of soil aggregates(Wr/Wi)was found to increase as the linear function with an increasing flow depth(P=0.008)or Reynolds number(P=0.002)in the sediment-laden *** Wr/Wi values followed a power function decrease with increasing friction factor or shear stress in the sediment-laden flow,indicating that friction factor is the best hydraulic parameter for prediction of soil aggregate abrasion under different sediment load conditio

关键词： soil aggregate sediment load hydraulic parameters overland flow

Kinetics and mechanism of the Photo-oxidation of Thiophene by O_2 Adsorbed on molecular Sieves

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Chemical Research in Chinese Universities 2008年第1期24卷 96-100页

作者： ZHAO Di-shun LI fa-tang ZHOU Er-peng SUN Zhi-min College of Chemical and Pharmaceutical Engineering Hebei University of Science and Technology Shijiazhuang 050018 P. R. China School of Chemical Engineering Tianjin University Tianjin 300072 P. R. China College of Science Hebei University of Science and Technology Shijiazhuang 050018 P. R. China

Photochemical oxidation of thiophene in n-octane/water extraction system using O2 as oxidant was studied. The reaction mechanism ofthiophene oxidation was proposed. Results obtained here can be used as the reference for the oxidative desulfurization of gasoline because thiophene is one of the main components containing sulfur in fluid catalytic cracking gasoline. Thiophene dissolved in n-octane was photodecomposed and removed into the water phase at ambient temperature and atmospheric pressure. A 500 W high-pressure mercury lamp （main wave length 365 nm, 0.22 kW/m） was used as light source for irradiation, and air was introduced by a gas pump to supply O2. Thiophene can be photo-oxidized to sulfone, oxalic acid, SO4^2-, and CO2. The desulfurization yield of thiophene in n-octane is 58.9% under photo-irradiation for 5 h under the conditions of air flow at 150 mL/min and V（water）：V（n-octane）=1：1. It can be improved to 92.3% by adding 0.15 g zeoliteartificial into 100 mL reaction system, which is the adsorbent for O2 and thiophene. And under such conditions, the photo-oxidation kinetics of thiophene with O2/zeoliteartificial is first-order with an apparent rate constant of 0.5047 h^-1 and a half-time of 1.37 h. The sulfur content can be depressed from 800 μL/L to less than 62 μL/L.

关键词： Thiophene Desulfurization Photo-oxidation kinetics mechanism Photo-oxidation product molecular sieve