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Chinese Journal of Structural Chemistry 2016年第1期35卷 55-60页

作者： AHMED Muhammad Naeem yasin khawaja ansar KHAN Bilal Ahmad RIAZ Muhammad SADIQ-UR-REHMAN LO Kong Mun NASEER Muhammad Moazzam ARSHAD Ifzan IRSHAD Muhammad Department of Chemistry The University of Azad Jammu and Kashmir Department of Chemistry University of Malaya Department of Chemistry Quaid-i-Azam University Department of Chemistry University of Poonch Rawalakot Azad Kashmir

The title compound l-benzyl-5-（（4-methoxyphenyl）ethynyl）-4-phenyl-1H-1,2,3-triazole（C24H19N3O） was designed and synthesized using one-pot strategy and structural characterization was done by single-crystal X-ray diffraction,NMR,IR and *** compound was crystallized out from an ethanolic solution in triclinic system,space group P1 with a =9.9038（9）,b = 10.2928（9）,c = 18.8715（19）A°,α = 103.541（6）,β = 90.507（7）,γ = 97.157（7）°,V =1854.2（3） A°3,Z = 4,crystal size（mm） = 0.25 × 0.1 × 0.1 and R（int） = *** asymmetric unit contains two independent *** crystal structure of the title compound is stabilized by intramolecular interactions of types C-H…N and C-H…***,X-ray analysis reveals obvious C-H…π,π-π stacking interactions between two adjacent aromatic ring planes.

关键词： click chemistry trisubstituted triazole alkyne crystal structure C–H…π interactions

Synthesis, Crystal Structure and DNA Interaction Study of 3-(2-(3,5-Diphenyl-4,5-dihydropyrazol-1-yl)thiazol-4-yl)-2H-chromen-2-one

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Chinese Journal of Structural Chemistry 2015年第7期34卷 1013-1018页

作者： MURTAZA Madni SHAHID Hameed MUHAMMAD Naeem Ahmed khawaja ansar yasin MUHAMMAD Nawaz Tahir Department of Chemistry Quaid-i-Azam University Department of Chemistry The University of Azad Jammu and Kashmir University of Sargodha Department of Physics

A new compound 3-（2-（3,5-diphenyl-4,5-dihydropyrazol-1-yl）thiazol-4-yl）-2Hchromen-2-one was synthesized by cyclocondensation of 3,5-diphenyl-4,5-dihydropyrazole-1-carbothioamide with 3-（2-bromoacetyl）-2H-chromen-2-one in ethanol at reflux for 2hrs. The compound was characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction analysis. The newly synthesized compound（C27H19N3O2S） crystallizes in the triclinic system, space group P1 with a = 5.2476（6）, b = 18.289（2）, c = 23.115（3） , α = 93.546（7）, β = 94.715（6）, γ = 92.347（7）°, V = 2204.3（4）3, Z = 4, Mr = 449.51, crystal size = 0.38 mm × 0.22 mm × 0.16 mm,（I 2σ（I）） = 35317, 9736, 3785, Rint = 0.081,（Δρ）max = 0.19 and（Δρ）min = –0.24 e·-3. DNA interaction studies revealed that the target compound strongly interacts with DNA through an intercalation binding mode and the binding constant of the compound is 7.45 × 104 M-1.

关键词： binding constant DNA Interaction crystal structure cyclocondensation reaction 1 3-thiazole

One-pot Synthesis,Crystal Structures and Antimicrobial Activities of Two New 1,4-Disubstituted 1,2,3-Triazole-4-Carboxylates

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Chinese Journal of Structural Chemistry 2015年第1期34卷 26-32页

作者： MUHAMMAD Naeem Ahmed khawaja ansar yasin MUHAMMAD Nawaz Tahir IFZAN Arshad MURTAZA Madni Department of Chemistry The University of Azad Jammu and Kashmir University of Sargodha Department of Physics Department of Chemistry Quaid-i-Azam University

Two new 1,4-disubstituted 1,2,3-triazoles-4-carboxylates were synthesized via click reaction. Compound 1a was synthesized by the interaction of 6-nitro-tetrazolo[1.5-a]-pyridine with ethyl propynoate at room temperature in the presence of Cu（OAc）2 as a catalyst and THF as solvent. Compound 1b was also synthesized by the same manner except that tert-butyl propionate, instead of ethyl propynoate, was used. The compounds were characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction analysis. Compound 1a（C10H9N5O4） crystallizes in the triclinic system, space group P1 with a = 5.0894（9）, b = 8.9834（13）, c = 13.089（2）？, α= 83.041（7）, β= 80.256（7）, γ=87.296（8）°, V = 585.24（16）？3, Z = 2, Mr = 263.22, crystal size（mm） = 0.37 × 0.20 ×0.18,（I 〉 2σ（I）） = 8557, 2493, 1229, Rint = 0.057. Compound 1b（C12H13N5O4） crystallizes in the monoclinic system, space group P21/c with a = 6.8854（5）, b = 21.783（2）, c = 9.3986（8）？,β = 93.239（4）°, V = 1407.4（2）？3, Z = 4, Mr = 291.27, crystal size（mm） = 0.38 × 0.22 × 0.20,（I 〉 2σ（I）） = 11842, 3172, 1866, Rint = 0.047. Antimicrobial assay results showed that the title compounds display excellent activities to different bacterial and fungal strains.

关键词： click reaction triazoles crystal structure antimicrobial activity

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

Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study

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Chinese Journal of Structural Chemistry 2014年第12期33卷 1749-1756页

作者： MUHAMMAD Naeem Ahmed IFZAN Arshad WANG Bo SHAHID Hameed BILAL Ahmad Khan khawaja ansar yasin MUHAMMAD Moazzam Naseer Department of Chemistry The University of Azad Jammu and Kashmir Muzaffarabad 13100 Pakistan Department of Chemistry Quaid-i-Azam University Islamabad 45320 Pakistan Department of Chemistry Tsinghua University

One-pot three component reaction was used to synthesize 1,4,5-trisubstituted 1,2,3-triazole(A) from the corresponding acid chloride, benzyl azide and 1-copper(I) phenylethyne. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the orthorhombic space group Pbca, a = 14.9815(14), b = 9.6496(10), c = 25.528(2) A, Z = 8. Furthermore, crystal packing demonstrated a molecular wall-like structure based on supramolecular chains of A, stabilized by CH···O, CH···Br, N···C and CH···π interactions. Molecular geometry in the ground state has been determined by density functional theory(DFT) by B3LYP/6-311G* basis set and compared with the experimental data. The computed vibrational frequencies are compared with the experimental FT-IR data and frontier molecular orbital analyses were performed at the same level of theory. Theoretical parameters are in good agreement with the corresponding X-ray diffraction values.

关键词： synthesis 1,2,3-triazole crystal structure molecular packing optimization

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

Stratigraphy and Structure of Dhamtaur Area, District Abbottabad, Eastern Hazara, Pakistan

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Open Journal of Geology 2019年第1期9卷 57-66页

作者： Shamim Akhtar yasin Rahim Bin Hu Hinyuen Tsang khawaja Muhammad Ibrar Muhammad Fahad Ullah Saleh Ibrahim Bute Department of Earth Sciences University of Sargodha Sargodha Pakistan Department of Resources and Environmental Engineering Wuhan University of Science and Technology Wuhan China Institute of Geology University of Azad Jammu & Kashmir Muzaffarabad Pakistan CAS Key Laboratory of Crust-Mantle Materials and Environments University of Science and Technology of China Hefei China

Pre-Cambrian to Paleocene age sedimentary rocks predominantly characterize the fold and thrust belt of eastern Hazara division. The Hazara Slate Formation is the oldest rock unit which represents the Precambrian sequence. The Permian and Triassic sequences are missing. The Jurassic sequence comprises Samana Suk Formation whereas the Cretaceous exposed is Chichali and Lumshiwal formations. The Eocene sequence consists of Nammal and Sakessar formations. The structural fabric of the area is mainly attributed to a series of northwest trending parallel to en echelon anticlines and synclines. Most of these folds are found to be asymmetric and are Northwest facing. Several thrust faults verging both to the north have been mapped that generally dissect the forelimbs of the anticlinal structures. But the following study going to be focus on surface structural features as well as subsurface projections of folds and faults. Study of such structural features has get prime importance in economic geology such as petroleum geology, mining geology and engineering geology. In our study area subsurface projection of folds and faults along the structural transects of the area suggests that these structures have formed as a result of shortening associated with ramping from a regional basal decollement. All the structures clearly demonstrate that the eastern Hazara area has been subjected to compressional deformation/stresses oriented northeast southwest. The repetition of rock units indicates, folding in the area and thrusting of Pre-Cambrian Hazara Formation over younger Paleocene Lockhart Formation, evidence of thrust fault. There are unconformable contacts between Hazara and Samana Suk, Chichali and Lumshiwal, Kawagarh and Hangu and Lockhart formations indicate fluctuation in the environment of deposition. The Bagnotar Fault, Dhamtaur syncline and Thai anticline are the major structural features identified and reported in the study area.

关键词： Thrust Faults Anticlines Synclines Compressional Deformation