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Humidity sensing properties of CU_2O-PEPC nanocomposite films

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Journal of Semiconductors 2012年第7期33卷 11-15页

作者： Kh.S.Karimov M.Saleem z.M.Karieva A.Mateen M.Tariq Saeed Chani Q.zafar GiK institute of Engineering Sciences and Technology Topi-23640District SwabiKPKPakistan Physical Technical institute of Academy of Sciences Rudaki Ave.33Dushanbe734025Tajikistan Government College of Science Wahdat RoadLahore-54570Pakistan Tajik Technical University Rajabov St.10Dushanbe 734000Tajikistan COMSATS institute of information Technology IslamabadPakistan

A blend of copper oxide nanopowder （Cu2O）, 3 wt.%, and poly-N-epoxypropylcarbazole （PEPC）, 2 wt.%, in benzol was drop-casted on glass substrates with pre-deposited surface-type silver electrodes for the fabrication of Cu20-PEPC nanocomposite thin films. The thicknesses of the Cu20-PEPC films were in the range of 10-13 μm. The effect of humidity on the electrical properties of the nanocomposite films was investigated by measuring the capacitance and dissipation of the samples at two different frequencies of the applied voltage： 120 Hz and 1 kHz. The AC resistance of the samples was determined from the dissipation values, and the DC resistance was measured directly. The effect of ageing on the humidity sensing properties of the nanocomposite was observed. After ageing, it was observed that at 120 Hz and 1 kHz, under a humidity of up to 86% RH, the capacitance of the cell increased by 85 and 8 times, and the resistance decreased by 345 and 157 times, accordingly, with respect to 30% RH conditions. it was found that with an increase in frequency, the capacitance and resistance of the samples decreased. it is assumed that the humidity response of the cell is associated with the diffusion of water vapors and doping of the semiconductor nanocomposite by water molecules.

关键词： cuprous oxide composite nano-powder poly-N-epoxypropylcarbazole humidity sensor

Amplitude analysis of the decays D^(0)→π^(+)π^(−)π^(+)π^(−)and D^(0)→π^(+)π^(−)π^(0)π^(0)

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Chinese Physics C 2024年第8期48卷 6-33页

作者： M.Ablikim M.N.Achasov P.Adlarson O.Afedulidis X.C.Ai R.Aliberti A.Amoroso Q.An Y.Bai O.Bakina i.Balossino Y.Ban H.-R.Bao V.Batozskaya K.Begzsuren N.Berger M.Berlowski M.Bertani D.Bettoni F.Bianchi E.Bianco A.Bortone i.Boyko R.A.Briere A.Brueggemann H.Cai X.Cai A.Calcaterra G.F.Cao N.Cao S.A.Cetin J.F.Chang W.L.Chang G.R.Che G.Chelkov C.Chen C.H.Chen Chao Chen G.Chen H.S.Chen M.L.Chen S.J.Chen S.L.Chen S.M.Chen T.Chen X.R.Chen X.T.Chen Y.B.Chen Y.Q.Chen z.J.Chen z.Y.Chen S.K.Choi X.Chu G.Cibinetto F.Cossio J.J.Cui H.L.Dai J.P.Dai A.Dbeyssi R.E.de Boer D.Dedovich C.Q.Deng z.Y.Deng A.Denig i.Denysenko M.Destefanis F.De Mori B.Fang S.S.Fang W.X.Fang Y.Fang Y.Q.Fang R.Farinelli L.Fava F.Feldbauer G.Felici C.Q.Feng J.H.Feng Y.T.Feng K.Fischer M.Fritsch C.D.Fu J.L.Fu Y.W.Fu H.Gao Y.N.Gao Yang Gao S.Garbolino i.Garzia P.T.Ge z.W.Ge C.Geng E.M.Gersabeck B.Ding X.X.Ding Y.Ding Y.Ding J.Dong L.Y.Dong M.Y.Dong X.Dong M.C.Du S.X.Du z.H.Duan P.Egorov Y.H.Fan J.Fang JA.Gilman K.Goetzen L.Gong W.X.Gong W.Gradl S.Gramigna M.Greco M.H.Gu Y.T.Gu C.Y.Guan z.L.Guan A.Q.Guo L.B.Guo M.J.Guo R.P.Guo Y.P.Guo A.Guskov J.Gutierrez K.L.Han T.T.Han X.Q.Hao F.A.Harris K.K.He K.L.He F.H.Heinsius C.H.Heinz Y.K.Heng C.Herold T.Holtmann P.C.Hong G.Y.Hou X.T.Hou Y.R.Hou z.L.Hou B.Y.Hu H.M.Hu J.F.Hu T.Hu Y.Hu G.S.Huang K.X.Huang L.Q.Huang X.T.Huang Y.P.Huang T.Hussain F.H\"olzken N.H\"usken N.in der Wiesche M.irshad J.Jackson S.Janchiv J.H.Jeong Q.Ji Q.P.Ji W.Ji X.B.Ji X.L.Ji Y.Y.Ji X.Q.Jia z.K.Jia D.Jiang H.B.Jiang P.C.Jiang S.S.Jiang T.J.Jiang X.S.Jiang Y.Jiang J.B.Jiao J.K.Jiao z.Jiao S.Jin Y.Jin M.Q.Jing X.M.Jing T.Johansson S.Kabana N.Kalantar-Nayestanaki X.L.Kang X.S.Kang M.Kavatsyuk B.C.Ke V.Khachatryan A.Khoukaz R.Kiuchi O.B.Kolcu B.Kopf M.Kuessner X.Kui A.Kupsc W.K\"uhn J.J.Lane P.Larin L.Lavez.i.T.T.Lei z.H.Lei H.Leithoff M.Lellmann T.Lenz C.Li C.Li C.H.Li Cheng Li D.M.Li F.Li G.Li H.Li H.B.Li H.J.Li H.N.Li Hui Li J.R.Li J.S.Li K.Li L.J.Li L.K.Li Lei Li M.H.Li P.R.Li Q.M.Li Q.X.Li R.Li S.X.Li T.Li W.D.Li W.G.Li X.Li X.H.Li X.L.Li X.Y.Li Y institute of High Energy Physics Chinese Academy of SciencesBeijing 100049China Beihang University Beijing 100191China Bochum Ruhr-University D-44780 BochumGermany Budker institute of Nuclear Physics SB RAS(BiNP) Novosibirsk 630090Russia Carnegie Mellon University PittsburghPennsylvania 15213USA Central China Normal University Wuhan 430079China Central South University Changsha 410083China China Center of Advanced Science and Technology Beijing 100190China China University of Geosciences Wuhan 430074China Chung-Ang University Seoul06974Republic of Korea COMSATS University islamabad Lahore CampusDefence RoadOff Raiwind Road54000 LahorePakistan Fudan University Shanghai 200433China GSi Helmholtzcentre for Heavy ion Research GmbH D-64291 DarmstadtGermany Guangxi Normal University Guilin 541004China Guangxi University Nanning 530004China Hangzhou Normal University Hangzhou 310036China Hebei University Baoding 071002China Helmholtz.i.stitute Mainz Staudinger Weg 18D-55099 MainzGermany Henan Normal University Xinxiang 453007China Henan University Kaifeng 475004China Henan University of Science and Technology Luoyang 471003China Henan University of Technology Zhengzhou 450001China Huangshan College Huangshan 245000China Hunan Normal University Changsha 410081China Hunan University Changsha 410082China indian institute of Technology Madras Chennai 600036India indiana University BloomingtonIndiana 47405USA iNFN Laboratori Nazionali di Frascati INFN Laboratori Nazionali di FrascatiI-00044FrascatiItaly iNFN Laboratori Nazionali di Frascati INFN Sezione di PerugiaI-06100PerugiaItaly iNFN Laboratori Nazionali di Frascati University of PerugiaI-06100PerugiaItaly iNFN Sezione di Ferrara INFN Sezione di FerraraI-44122FerraraItaly iNFN Sezione di Ferrara University of FerraraI-44122FerraraItaly inner Mongolia University Hohhot 010021China institute of Modern Physics Lanzhou 730000China institute of Physics and Technology Peace Avenue 54BUlaanbaatar 13330Mongolia instituto de A

Using e^(+)e^(−)annihilation data corresponding to an integrated luminosity of 2.93 fb^(−1)taken at the center-of-mass energy√s=3.773 GeV with the BESiii detector,a joint amplitude analysis is performed on the decays D^(0)→π^(+)π^(−)π^(+)π^(−)and D^(0)→π^(+)π^(−)π^(0)π^(0)(non-η).The fit fractions of individual components are obtained,and large interferences among the dominant components of the decays D^(0)→a_(1)(1260)π,D^(0)→π(1300)π,D^(0)→ρ(770)ρ(770),and D^(0)→2(ππ)_(S)are observed in both *** the obtained amplitude model,the CP-even fractions of D^(0)→π^(+)π^(−)π^(+)π^(−)and D^(0)→π^(+)π^(−)π^(0)π^(0)(non-η)are determined to be(75.2±1.1_(stat).±1.5_(syst.))%and(68.9±1.5_(stat).±2.4_(syst.))%,*** branching fractions of D^(0)→π^(+)π^(−)π^(+)π^(−)and D^(0)→π^(+)π^(−)π^(0)π^(0)(non-η)are measured to be(0.688±0.010_(stat.)±0.010_(syst.))%and(0.951±0.025_(stat.)±0.021_(syst.))%,*** amplitude analysis provides an important model for the binning strategy in measuring the strong phase parameters of D^(0)→4πwhen used to determine the CKM angleγ(ϕ_(3))via the B^(−)→DK^(−)decay.

关键词： BESiii D^(0)meson decays amplitude analysis CP-even fraction

Synthesis, X-ray Crystallographic Analysis and Bioactivities of α-Aminophosphonates Featuring Pyrazole and Fluorine Moieties

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Chinese Journal of Structural Chemistry 2014年第11期33卷 1673-1682页

作者：洪艳平上官新晨 iQBAi zafar 尹小莉 Jiangxi Key Laboratory of Natural Product and Functional Food College of Food Science and Engineering Jiangxi Agricultural University PCSiR Laboratories Complex Library of Jiangxi Agricultural University

A series of novel -aminophosphonates containing pyrazole and fluorine moieties was designed and synthesized through ultrasonic-assisted condensation and solvent-free addition reactions. Their structures were verified by iR, ^1H NMR, ^13C NMR and elemental analysis. The crystal structure of diethyl[（4-cyano-1H-pyrazol-3-ylamino）（3,5-difluorophenyl）methyl]phosphonate（4a, C15H17F2N4O3P） was determined by single-crystal X-ray diffraction. Compound 4a crystallizes in the triclinic system, space group P1 with a = 8.381（3）, b = 10.103（5）, c = 11.268（3） A, α= 83.772（19）, β= 74.726（19）, γ= 70.964（18）, V = 869.9（6） 3, Mr = 370.30, Dc = 1.414 g/cm^3, z = 2, F（000） = 384, = 0.200 mm^-1, MoKa radiation（ = 0.71073 ）, the final R = 0.0487 and w R = 0.0823 for 1582 observed reflections with i 〉 2（i）. X-ray diffraction analysis reveals that there are two planes in 4a, and the dihedral angle is 71.51°. Two intermolecular hydrogen bonds and a face-to-face … stacking interaction are observed in the crystal structure. The compounds were evaluated for their antifungal, antiviral and antitumor activities, respectively. Among them, 4b, 4c, 4g and 4h exhibit good activities on Sclerotium rolfsii Sacc at 200 μg/m L, while 4b, 4c, 4f and 4g possess good anti-TMV activities at 500 μg/m L. Unfortunately, all of the compounds showed weak antitumor activities.

关键词： α-aminophosphonate pyrazole and fluorine crystal structure bioactivities synthesis

Determination of the number ofψ(3686)events taken at BESⅢ

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Chinese Physics C 2024年第9期48卷 8-20页

作者： M.Ablikim M.N.Achasov P.Adlarson O.Afedulidis X.C.Ai R.Aliberti A.Amoroso Q.An Y.Bai O.Bakina i.Balossino Y.Ban H.-R.Bao V.Batozskaya K.Begzsuren N.Berger M.Berlowski M.Bertani D.Bettoni F.Bianchi E.Bianco A.Bortone i.Boyko R.A.Briere A.Brueggemann H.Cai X.Cai A.Calcaterra G.F.Cao N.Cao S.A.Cetin J.F.Chang G.R.Che G.Chelkov C.Chen C.H.Chen Chao Chen G.Chen H.S.Chen H.Y.Chen M.L.Chen S.J.Chen S.L.Chen S.M.Chen T.Chen X.R.Chen X.T.Chen Y.B.Chen Y.Q.Chen z.J.Chen z.Y.Chen S.K.Choi G.Cibinetto F.Cossio J.J.Cui H.L.Dai J.P.Dai A.Dbeyssi R.E.de Boer D.Dedovich C.Q.Deng z.Y.Deng A.Denig i.Denysenko M.Destefanis F.De Mori B.Ding X.X.Ding Y.Ding Y.Ding J.Dong L.Y.Dong M.Y.Dong X.Dong M.C.Du S.X.Du Y.Y.Duan z.H.Duan P.Egorov Y.H.Fan J.Fang J.Fang S.S.Fang W.X.Fang Y.Fang Y.Q.Fang R.Farinelli L.Fava F.Feldbauer G.Felici C.Q.Feng J.H.Feng Y.T.Feng M.Fritsch C.D.Fu J.L.Fu Y.W.Fu H.Gao X.B.Gao Y.N.Gao Yang Gao S.Garbolino i.Garzia L.Ge P.T.Ge z.W.Ge C.Geng E.M.Gersabeck A.Gilman K.Goetzen L.Gong W.X.Gong W.Gradl S.Gramigna M.Greco M.H.Gu Y.T.Gu C.Y.Guan z.L.Guan A.Q.Guo L.B.Guo M.J.Guo R.P.Guo Y.P.Guo A.Guskov J.Gutierrez K.L.Han T.T.Han F.Hanisch X.Q.Hao F.A.Harris K.K.He K.L.He F.H.Heinsius C.H.Heinz Y.K.Heng C.Herold T.Holtmann P.C.Hong G.Y.Hou X.T.Hou Y.R.Hou z.L.Hou B.Y.Hu H.M.Hu J.F.Hu S.L.Hu T.Hu Y.Hu G.S.Huang K.X.Huang L.Q.Huang X.T.Huang Y.P.Huang T.Hussain F.Hölzken N.Hüsken N.in der Wiesche J.Jackson S.Janchiv J.H.Jeong Q.Ji Q.P.Ji W.Ji X.B.Ji X.L.Ji Y.Y.Ji X.Q.Jia z.K.Jia D.Jiang H.B.Jiang P.C.Jiang S.S.Jiang T.J.Jiang X.S.Jiang Y.Jiang J.B.Jiao J.K.Jiao z.Jiao S.Jin Y.Jin M.Q.Jing X.M.Jing T.Johansson S.Kabana N.Kalantar-Nayestanaki X.L.Kang X.S.Kang M.Kavatsyuk B.C.Ke V.Khachatryan A.Khoukaz R.Kiuchi O.B.Kolcu B.Kopf M.Kuessner X.Kui N.Kumar A.Kupsc W.Kühn J.J.Lane P.Larin L.Lavez.i.T.T.Lei z.H.Lei M.Lellmann T.Lenz C.Li C.Li C.H.Li Cheng Li D.M.Li F.Li G.Li H.B.Li H.J.Li H.N.Li Hui Li J.R.Li J.S.Li Ke Li L.J.Li L.K.Li Lei Li M.H.Li P.R.Li Q.M.Li Q.X.Li R.Li S.X.Li T.Li W.D.Li W.G.Li X.Li X.H.Li X.L.Li X.z.Li Xi institute of High Energy Physics Beijing 100049China Beihang University Beijing 100191China Bochum Ruhr-University D-44780BochumGermany Budker institute of Nuclear Physics SB RAS(BiNP) Novosibirsk 630090Russia Carnegie Mellon University PittsburghPennsylvania 15213USA Central China Normal University Wuhan 430079China Central South University Changsha 410083China China Center of Advanced Science and Technology Beijing 100190China China University of Geosciences Wuhan 430074China Chung-Ang University Seoul06974Republic of Korea COMSATS University islamabad Lahore CampusDefence RoadOff Raiwind Road54000LahorePakistan Fudan University Shanghai 200433China GSi Helmholtzcentre for Heavy ion Research GmbH D-64291DarmstadtGermany Guangxi Normal University Guilin 541004China Guangxi University Nanning 530004China Hangzhou Normal University Hangzhou 310036China Hebei University Baoding 071002China Helmholtz.i.stitute Mainz Staudinger Weg 18D-55099MainzGermany Henan Normal University Xinxiang 453007China Henan University Kaifeng 475004China Henan University of Science and Technology Luoyang 471003China Henan University of Technology Zhengzhou 450001China Huangshan College Huangshan 245000China Hunan Normal University Changsha 410081China Hunan University Changsha 410082China indian institute of Technology Madras Chennai 600036India indiana University BloomingtonIndiana 47405USA iNFN Laboratori Nazionali di Frascati (A)INFN Laboratori Nazionali di FrascatiI-00044FrascatiItaly(B)INFN Sezione di PerugiaI-06100PerugiaItaly(C)University of PerugiaI-06100PerugiaItaly iNFN Sezione di Ferrara (A)INFN Sezione di FerraraI-44122FerraraItaly(B)University of FerraraI-44122FerraraItaly inner Mongolia University Hohhot 010021China institute of Modern Physics Lanzhou 730000China institute of Physics and Technology Peace Avenue 54BUlaanbaatar 13330Mongolia instituto de Alta investigación Universidad de TarapacáCasilla 7DArica 1000000Chile Jilin University Changchun 130012China Joha

The number ofψ(3686)events collected by the BESⅢdetector during the 2021 run period is determined to be(2259.3±11.1)×10~6 by counting inclusiveψ(3686)hadronic *** uncertainty is systematic and the statistical uncertainty is ***,the numbers ofψ(3686)events collected during the 2009 and 2012run periods are updated to be(107.7±0.6)×10~6 and(345.4±2.6)×10~6,*** numbers are consistent with the previous measurements within one standard *** total number ofψ(3686)events in the three data samples is(2712.4±14.3)×10~6.

关键词： ψ(3686) inclusive process Hadronic events BESⅢdetector

Prediction model of volume average diameter and analysis of atomization characteristics in electrostatic atomization minimum quantity lubrication

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摩擦:英文版 2023年第11期11卷 2107-2131页

作者： Dongzhou JiA Changhe Li Jiahao LiU Yanbin zHANG Min YANG Teng GAO zafar SAiD Shubham SHARMA School of Mechanical&Automotive Engineering Qingdao University of TechnologyQingdao 266520China College of Mechanical Engineering and Automation Liaoning University of TechnologyJinzhou 121001China State Key Laboratory of Ultra-precision Machining Technology Department of Industrial and Systems EngineeringThe Hong Kong Polytechnic UniversityHong Kong 999077China College of Engineering University of SharjahSharjah 27272United Arab Emirates Mechanical Engineering Department University Center for Research and DevelopmentChandigarh UniversityMohaliPunjab 144603India

Minimum quantity lubrication(MQL)is a relatively efficient and clean alternative to flooding workpiece *** atomization has the merits of small droplet diameter,high uniformity of droplet size,and strong coating,hence its superiority to pneumatic ***,as the current research hotspot,the influence of jet parameters and electrical parameters on the average diameter of droplets is not ***,by observing the shape of the liquid film at the nozzle outlet,the influence law of air pressure and voltage on liquid film thickness(h)and transverse and longitudinal fluctuations are ***,the mathematical model of charged droplet volume average diameter(VAD)is constructed based on three dimensions of the liquid film,namely its thickness,transverse wavelength(λ_(h)),and longitudinal wavelength(λ_(z)).The model results under different working conditions are obtained by numerical *** of the model results with the experimental VAD of the droplet confirm the error of the mathematical model to be less than 10%.The droplet diameter distribution span value Rosin–Rammler distribution span(R.S)and percentage concentrations of PM10(particle size of less than 10μm)/PM2.5(particle size of less than 2.5μm)under different working conditions are further *** results show that electrostatic atomization not only reduces the diameter distribution span of atomized droplets but also significantly inhibits the formation of PM10 and PM2.5 fine-suspension *** the air pressure is 0.3 MPa,and the voltage is 40 kV,the percentage concentrations of PM10 and PM2.5 can be reduced by 80.72%and 92.05%,respectively,compared with that under the pure pneumatic atomization condition at 0.3 MPa.

关键词： minimum quantity lubrication(MQL) electrostatic atomization volume average diameter(VAD) atomization characteristics

Synthesis, Crystal Structure and Antimicrobial Activity of Ethyl 2-(1-cyclohexyl-4-phenyl-1H-1,2,3-triazol-5-yl)-2-oxoacetate

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Chinese Journal of Structural Chemistry 2014年第11期33卷 1666-1672页

作者： MUHAMMAD Naeem Ahmed SHAHiD Hameed KHAWAJA Ansar Yasin iFzAN Arshad iHSAN-ul-Haq SAFEENA zafar MUHAMMAD Nawaz Tahir Department of Chemistry The University of Azad Jammu and Kashmir Department of Chemistry Quaid-i-Azam University Department of Pharmacy Faculty of Biological SciencesQuaid-i-Azam University University of Sargodha Department of Physics

A novel 1,4,5-trisubstituted 1,2,3-triazole（C18H21N3O3） was synthesized by a one-pot three component reaction of 1-azidocyclohexane, 1-copper（i） phenylethyne and ethoxalyl chloride at room temperature. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/n with a = 12.8167（9）, b = 8.0966（6）, c = 16.7079（9） A, β = 98.716（2）°, z = 4 and V = 1713.8（2）. in the crystal, the molecules are related by inversion and paired into dimers via C–H…O and C–O…C interactions involving（oxo） acetate groups. Furthermore, X-ray analysis results are compared with the optimized structure computed by using B3 LYP method with 6-311 G basis set. The calculated results showed that optimized geometry can well reproduce the crystal structure parameters. The bioassay results indicate that the compound has good antibacterial and antifungal activities.

关键词： click chemistry triazole cyclohexyl oxoacetate XRD antimicrobial

LR(K) Parser Construction Using Bottom-up Formal Analysis

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Journal of Software Engineering and Applications 2012年第1期5卷 21-28页

作者： Nazir Ahmad zafar 不详

Design and construction of an error-free compiler is a difficult and challenging process. The main functionality of a compiler is to translate a source code to an executable machine code correctly and efficiently. in formal verification of software, semantics of a language has more meanings than the syntax. it means source program verification does not give guarantee the generated code is correct. This is because the compiler may lead to an incorrect target program due to bugs in itself. it means verification of a compiler is much more important than verification of a source program. in this paper, we present a new approach by linking context-free grammar and z notation to construct LR(K) parser. This has several advantages because correctness of the compiler depends on describing rules that must be written in formal languages. First, we have defined grammar then language derivation procedure is given using right-most derivations. Verification of a given language is done by recursive procedures based on the words. Ambiguity of a language is checked and verified. The specification is analyzed and validated using z/Eves tool. Formal proofs are presented using powerful techniques of reduction and rewriting available in z/Eves.

关键词： Compiler Construction LR(K) Parser Context-Free Grammar z Specification Correctness Verification

Model Analysis of Equivalence Classes in UML Events Relations

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Journal of Software Engineering and Applications 2013年第12期6卷 653-661页

作者： Nazir Ahmad zafar Department of Computer Science King Faisal University Hofuf KSA

Unified Modeling Language (UML) has become a de facto standard for design, specification and modeling of object oriented software systems. UML structures being graphical in nature lack defining semantics of the systems and are prone to causing errors. Formal methods are proved to be a powerful tool for requirement analysis, design and specification of software systems. Hence, linking UML with formal approaches will enhance modeling power of software systems. in this paper, an approach is developed by integrating UML and z notation focusing on equivalence relation of the state diagrams. The z.i. used because it is based on the first order predicate logic having rigorous computer tool support. The reflexivity, symmetry and transitivity properties, being important at design level, are identified and described. it is believed that this approach will be effective and useful at both academics and industrial level. The need, reasoning and benefits of the integrated approach are discussed. The resultant formal models are analyzed and validated using z/Eves tool.

关键词： UML State Diagrams Equivalence Relations Formal Methods z notation Validation and Verification

Synthesis and Structural investigations of New 4-Hexyl-1-(4-nitrophenyl)-1-H-1,2,3-triazole:An Experimental and Theoretical insight

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Chinese Journal of Structural Chemistry 2015年第12期34卷 1830-1840页

作者： MUHAMMAD Naeem Ahmed KHAWAJA Ansar Yasin TARiQ Mahmood FATiMA Wasim MUHAMMAD Haleem Khan M.NAWAz Tahir SAFEENA zafar SHAiSTA Anjum Department of Chemistry The University of Azad Jammu and Kashmir Department of Chemistry COMSATS Institute of Information Technology Department of Chemistry Women University Bagh Azad Kashmir Department of Physics University of Sargodha

The title compound, 4-hexyl-1-（4-nitrophenyl）-1-H-1,2,3-triazole （Ci4HisN402）, was synthesized using one-pot strategy via click reaction and the structure was characterized mainly by single-crystal X-ray diffraction, NMR, FT-iR and MS. C14H18N4O2 was crystallized from an EtOH/EtOAc solution in triclinic system, space group Pi, with a = 5.3679（3）, b = 7.5499（5）, c = 17.5534（11） A, a = 92.360（4）, β = 90.359（4）, γ = 98.864（4）°, V （A3） = 702.24（8）, z = 2, crystal size （mm） = 0.42 × 0.26 × 0.18, Rint = 0.096. Packing diagram indicates that there is dimeric interaction between two units via N（3）...H（6）. The crystal structure of the title compound （1） is stabifized by intermolecular interactions. in addition, X-ray analys!s also reveals C-H…π and π-π interactions in the molecule. Theoretical investigations were performed by using Gaussian 09 software at the B3LYP/6, 31G （d,p）level of density,finctional theory （DFT）.to compare the theoretical results with the experimental and to probe structural properties. The molecular electrostatic potential （MEP） mapped over the entire stabilized geometry of the molecule indicated their chemical reactivities. Furthermore, frontier molecular orbital （electronic properties） was computed at the same level of DFT as used. forenergy minima structure.

关键词： click chemistry disubstituted triazole X-ray DFT MEP frontier molecurar orbital