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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

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

One-pot Synthesis,Characterization and Crystal Structure Determination of Novel 1,4,5-Trisubstituted 1,2,3-Triazole with Two Conformational Isomers:1-Benzyl-5-((4-methoxyphenyl)ethynyl)-4-phenyl-1H-1,2,3-triazole

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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 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

Crystal Structure Analysis of 1-Hydroxy-3,5-dimethoxy-9H-xanthen-9-one Isolated from Ajuga bracteosa Root Extract and Its Biological Studies

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Chinese Journal of Structural Chemistry 2019年第9期38卷 1519-1529页

作者： AKHTER Kulsoom AHMED Muhammed Naeem GHOUS Tahseen RASHEED Basharat TAHIR Muhammad Nawaz ARSHAD Ifzan Department of Chemistry The University of Azad Jammu and KashmirMuzaffarabad13100Pakistan Department of Chemistry Mirpur University of Science and Technology(MUST)Mirpur-10250Azad Jammu and KashmirPakistan Department of Physics University of SargodhaSargodhaPakistan Department of Chemistry Quaid-i-Azam UniversityIslamabadPakistan

The structure of 1-hydroxy-3,5-dimethoxy-9 H-xanthen-9-one isolated from chloroform extract of Ajuga bracteosa root was analyzed by single-crystal X-ray diffraction. DPPH(1,1-diphenyl-2-picryl hydrazyl), ABTS(2,2?-azino-bis-3-ethylbenzothiazoline-6-sulfonic acid) radical scavenging activities(RSA) and Fe2+ chelating activities were carried out to determine the antioxidant potential of the compound. RSA values for the compound were 96%, 96% and 96% for all the three activities respectively at maximum concentration of the compound(100 μ gmL-1) with the IC50 values of 3.40, 4.86 and 0.10(μ gmL-1). Antidiabetic activities including antiglycation and α-glucosidase inhibition were also performed where the antiglycation activity was performed using two techniques including spectrofluorometric as well as spectrophotometric technique. Spectrofluorometric technique provided 97% antiglycation potential while 92% antiglycation potential was observed by spectrophotometric technique for the isolated compound. The compound at a concentration of 10 μ gmL-1 exhibited 31% α-glucosidase inhibitory potential with IC50 of 15.56 μ gmL-1. Antimicrobial activity data showed that the compound was active against all the studied pathogenic bacteria.

关键词： crystal structure radical scavenging activity antidiabetic activity C–H···π interactions

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 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

Syntheses, Characterization and Crystal Structures of Two Novel Oxazoline Based Titanium Complexes

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Chinese Journal of Structural Chemistry 2015年第7期34卷 1121-1134页

作者： MUHAMMAD Hafeez MUHAMMAD Naeem Ahmed SONJA Lippert WINFRIED P.Krtetschmer Department of Chemistry The University of Azad Jammu and Kashmir Inorganic Chemistry II University of Bayreuth

Two novel titanium compounds [（E）-N＇-（2,6-diisopropylphenyl）-N-（2-（4,4-dimethyl-4,5-dihydrooxazol-2-yl）phenyl）benzimidamido]titanium trichloride（1） and [N-（2-（4,4-dimethyl-4,5-dihydrooxaz-ol-2-yl）phenyl）-6-（2,4,6-triisopropyl-phenyl） pyridin-2-amido]titanium trichloride（2） were synthesized by reacting the corresponding ligand with diethylaminetitaniumtrichloride in equal molar ratios. The compounds were characterized with 1H, 13 C NMR, elemental analysis and single-crystal X-ray diffraction analysis. The geometry of both compounds is distorted octahedron. The three nitrogen and one chlorine atoms are in the equatorial plane. Compound 1 crystallizes in orthorhombic system, space group P212121 with a = 10.3520（4）, b = 16.5750（7）, c = 17.1530（7） , Z = 4 and V = 2943.2（2）3. Compound 2 crystalizes in the monoclinic system, space group P21/n with a = 15.6400（11）, b = 10.12.60（7）, c = 22.9120（14）, Z = 4 and V = 3558.5（4）3. The synthesized compounds were employed for ethylene polymerization catalysis. Both complexes showed moderate activity when activated with dry methylaluminoxane（d MAO） and complex 1 produced very high molecular weight polyethylene.

关键词： octahedron polymerization titanium trichloride X-ray

Synthesis of hexacyclic fused isocoumarin framework through selective domino multicyclizations under catalyst and solvent free conditions

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Chinese Chemical Letters 2014年第9期25卷 1282-1286页

作者： Tariq Mahmood Babar Muhammad Moazzam Naseer Muhammad Khawar Rauf Humayun Pervez Masahiro Ebihara Nasim Hasan Rama Department of Chemistry Quaid-i-Azam University Institute of Chemical Sciences Organic Chemistry DivisionBahauddin Zakariya University Department of Chemistry Faculty of EngineeringGifu University

A novel fused isocoumarin skeleton has been synthesized through selective domino multicyclizations by mixing homothallic acid and 2,3-diphenylacryloyl chloride at 200℃ under catalyst and solvent free reaction conditions. Six fused rings with two stereogenic centers were assembled in a convenient onepot operation in good yield. The resulting hexacyclic fused isocoumarin skeleton and its stereochemistry was fully characterized and unambiguously confirmed by X-ray diffraction analysis.

关键词： Hexacyclic Fused isocoumarin One pot Catalyst and solvent free

UV Assisted Preliminary DNA Binding Studies and Single-crystal X-ray Structure of 4-{(4-Nitrophenyl-sulfonamido)methyl}cyclohexanecarboxylic Acid

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Chinese Journal of Structural Chemistry 2017年第5期36卷 745-750页

作者： MUHAMMAD Danish RABIA Ayub Butt MUHAMMAD Nawaz Tahir MUHAMMAD Ashfaq SYEDA Tahira Hafeez Department of Chemistry University of GujratGujrat 50700Pakistan Department of Physics University of SargodhaSargodhaPakistan

A new sulfonamide, 4-{（4-nitrophenylsulfonamido）methyl}cyclohexanecarboxylic acid（C14H18N2O6S）, has been synthesized by the reaction of tranexamic acid and 4-nitrobenzenesulfonyl chloride in basic medium at room temperature. The molecular structure was determined by FT-IR, NMR, elemental analysis and single-crystal X-ray technique. X-ray diffraction shows that the compound crystallizes in the monoclinic system, space group P21/c with a = 13.5980（7）, b = 4.9877（2）, c = 23.3878（13） A, β = 93.254（3）°, Z = 4, V = 1583.67（14） A3, μ = 0.237 mm-1, F（000） = 720, R = 0.0471 and w R = 0.1182. The molecules are related by inversion and paired into dimers via C–H…O interactions. The dimmers are interlinked due to strong N–H…O bonds, where O-atoms are of sulfonyl groups. The molecules are stabilized in the form of infinite two-dimensional network with base vectors [0 1 0] and [0 0 –1] in the plane（1 0 2）. The existence of good intermolecular interactions suggests the biological importance of the synthesized molecule. The compound was screened for its interaction with FS-DNA using UV-visible spectroscopy. UV-visible spectroscopic results depict that the compound interacts with DNA by mixed binding mode intercalation along with hydrogen bonding. Negative values of ΔG（–23.34, –17.79 k J·mol-1） indicate spontaneity of the compound-DNA adduct formation.

关键词： sulfonamide tranexamic acid 4-nitrobenzenesulfonyl chloride XRD FS-DNA,intercalation