检索结果-南通市图书馆

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

在线全文

学校读者我要写书评

暂无评论

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

在线全文

学校读者我要写书评

暂无评论

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

Structure Elucidation and Biological Screening of Bis(4-{[(E)-(2-Hydroxybenzylidene)amino]methyl}-cyclohexane-carboxylato-O)-triaqua-cadmium

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2018年第6期37卷 871-877页

作者： muhammad Danish SABA Akbar muhammad Nawaz Tahir muhammad naeem ahmed RABIA Ayub Butt muhammad Asam Raza muhammad Ashfaq Department of Chemistry University of Gujrat Department of Physics University of Sargodha Department of Chemistry University of Azad Jammu and Kashmir

Using a bidentate ligand, a Schiff base 4-（{[（Z）-（2-hydroxyphenyl）methyldene]amino}methyl）cyclohexanecarboxylic acid, complex I（ML2, where M = Cd（Ⅱ）） was synthesized and characterized by IR spectroscopy and X-ray crystallography. It crystallizes in monoclinic system, space group C2/c, M_r = 685.04, 0.34 mm × 0.26 mm × 0.14 mm, a = 54.050（3）, b = 6.1220（3）, c = 9.5081（5） A, β = 90.229（2）°, Z = 4, C_（30） H_（40） CdN_2 O_9 and V = 3146.2（3） A^3. Complex I was screened for its bactericidal activity against four bacterial strains Chromohalobactersalexigens, Chromohalobacterisraelensis, Halomonashalofila and Halomonassalina and fungicidal activity against Aspergillusnigerand Aspergillusflavus. Antimicrobial activity results showed that the synthesized complex displayed good anti-fungal activity against two fungal strains. It was found to be inactive against four different bacterial strains analyzed and was negative for bactericidal effect.

关键词： Schiff base tranexamic acid Cd XRD fungicidal activity bactericidal activity

4-((4-Chlorophenylsulfonamido)methyl)cyclohexanecarboxylic Acid： Synthesis, Crystal Structure and Biological Activities

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2017年第8期36卷 1307-1314页

作者： muhammad Danish RABIA Ayub Butt muhammad Nawaz Tahir muhammad Ashfaq SYEDA Tahira Hafeez muhammad naeem ahmed HALEEMA Qureshi Department of Chemistry University of Gujrat Gujrat 50700 Pakistan Department of Physics University of Sargodha Sargodha Pakistan Department of Chemistry University of Azad Jammu and Kashmir Muzaffarabad 13100 Pakistan

In this study, a novel 4-（（4-chlorophenylsulfonamido）methyl）cyclohexanecarboxylic acid（C（14）H（18）ClNO4S） was synthesized by the reaction of tranexamic acid and 4-chlororbenzene sulfonyl chloride in basic medium at room temperature. The molecular structure was determined by FT-IR, NMR, elemental analysis and single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/c with a = 12.3120（11）, b = 16.5987（19）, c = 7.6873（7）？, β = 90.495（6）o, Z = 4 and V = 1570.9（3）？~3, crystal size（mm） = 0.38 × 0.16 × 0.14 and Rint = 0.045. In this compound, the carboxylic acid A（O（1）/C（1）/C（2）） and the sulfonyl B（O（3）/S（1）/O（4）） moieties are of course planar. The molecules are dimerized due to the O–H…O type of H-bonding with the R22（8） ring motifs. The dimmers are interlinked through C–H…O and N–H…O types of H-bonding. The synthesized compound was screened against four bacterial and two fungal strains and inactive against all strains. Antioxidant activity was checked against DPPH. Enzyme inhibition activity was carried out using three different enzymes and the title compound was more potent α-chymotrypsin inhibitor.

关键词： sulfonamide tranexamic acid 4-chlorobenzenesulfonyl chloride XRD biological applications

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

在线全文

学校读者我要写书评

暂无评论

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

在线全文

学校读者我要写书评

暂无评论

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

在线全文

学校读者我要写书评

暂无评论

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

Strong interfacial charge transfer between hausmannite manganese oxide and alumina for efficient photocatalysis

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Chemical Engineering 2021年第5期34卷 147-159页

作者： Aisha Kanwal Shamaila Sajjad Sajjad ahmed Khan Leghari muhammad naeem Khan International Islamic University H-10 IslamabadPakistan Pakistan Institute of Engineering and Applied Sciences Islamabad 44000Pakistan Department of Chemistry Government College of ScienceLahorePakistan

Well crystalline manganese oxide(Mn_(3)O_(4))nanoparticles anchored on gamma alumina(γ-Al_(2)O_(3))have been successfully tailored via a proficient and cost effective chemical process as an efficient material for photo *** indicated the composite formation ofγ-Al_(2)O_(3) and hausmannite structure of Mn_(3)O_(4).SEM and TEM revealed that hetero structure of Mn_(3)O_(4)/γ-Al_(2)O_(3) exhibits an amalgam of aggregated nanoparticles and *** demonstrated the chemical states of binary *** band gap tuning has been performed withγ-Al_(2)O_(3) nanoparticles by assimilating hausmannite Mn_(3)O_(4) particles into flower like microstructure of Al_(2)O_(3).The photoluminescence spectra affirmed the enhancement in charge separation in Mn_(3)O_(4)/γ-Al_(2)O_(3) binary hybrid *** band gap becomes narrow with the increase in concentrations of Mn_(3)O_(4).The narrowing of band gap is concorded with crystalline domains of primary aggregated *** elucidate the mechanism of the photocatalytic activity linear sweep voltammetry was *** results showed that Mn_(3)O_(4)/γ-Al_(2)O_(3) nanocomposite revealed the enhancement in current density as compared to pureγ-Al_(2)O_(3) which confirmed the electron transfer from Mn_(3)O_(4) toγ-Al_(2)O_(3) through the interfacial potential gradient in conduction *** optimum concentration of 6.0%Mn_(3)O_(4)/γ-Al_(2)O_(3) for hybrid structure showed an excellent photocatalytic activity under visible light due to narrow band gap *** degree distribution of Mn_(3)O_(4) nano architects overlying onγ-Al_(2)O_(3) induces a significant synergic effect betweenγ-Al_(2)O_(3) and hausmannite phase of manganese oxide(Mn_(3)O_(4)).This strong interfacial contact betweenγ-Al_(2)O_(3) and Mn_(3)O_(4) endures the quick transfer of photo generated charge carriers across interface.

关键词： Hausmannite Mn_(3)O_(4) Alumina Band gap tuning Interfacial charge transfer Nanomaterials Catalysis

Emergency Decision-Making Based on q-Rung Orthopair Fuzzy Rough Aggregation Information

在线全文

学校读者我要写书评

暂无评论

Computers, Materials & Continua 2021年第12期69卷 4077-4094页

作者： ahmed B.Khoshaim Saleem Abdullah Shahzaib Ashraf muhammad naeem Department of Mechanical Engineering King Abdulaziz UniversityJeddahSaudi Arabia Department of Mathematics Abdul Wali Khan University MardanMardan23200Pakistan Department of Mathematics and Statistics Bacha Khan UniversityCharsadda24420Pakistan Deanship of Combined First Year Umm Al-Qura UniversityMakkahSaudi Arabia

With the frequent occurrences of emergency events,emergency decision making(EDM)plays an increasingly significant role in coping with such situations and has become an important and challenging research area in recent *** is essential for decision makers to make reliable and reasonable emergency decisions within a short span of time,since inappropriate decisions may result in enormous economic losses and social *** handle emergency effectively and quickly,this paper proposes a new EDM method based on the novel concept of q-rung orthopair fuzzy rough(q-ROPR)set.A novel list of q-ROFR aggregation information,detailed description of the fundamental characteristics of the developed aggregation operators and the q-ROFR entropy measure that determine the unknown weight information of decision makers as well as the criteria weights are *** an algorithm is given to tackle the uncertain scenario in emergency to give reliable and reasonable emergency *** using proposed list of q-ROFR aggregation information all emergency alternatives are ranked to get the optimal *** this,the q-ROFR entropy measure method is used to determine criteria and experts’weights objectively in the EDM ***,through an illustrative example of COVID-19 analysis is compared with existing EDM *** results verify the effectiveness and practicability of the proposed methodology.

关键词： q-rung orthopair fuzzy rough set q-ROFR entropy measure aggregation information emergency decision making