New cobalt(II) complex, [Co(O<sub>2</sub>C<sub>15</sub>H<sub>11</sub>N<sub>2</sub>S)<sub>2</sub>(OH<sub>2</sub>)<sub>2</sub>]∙2H<s...New cobalt(II) complex, [Co(O<sub>2</sub>C<sub>15</sub>H<sub>11</sub>N<sub>2</sub>S)<sub>2</sub>(OH<sub>2</sub>)<sub>2</sub>]∙2H<sub>2</sub>O (1∙2H<sub>2</sub>O), has been synthesized upon reaction of cobalt chloride hexahydrate (Co(Cl)<sub>2</sub>∙6H<sub>2</sub>O) with 3-methyl-1-Phenyl-4-(2-thienoyl)-pyrazol-5-one (referred as HL) in ethanol at room temperature. Single crystal X-ray diffraction (XRD), spectroscopic methods, and microelemental analyses were used to characterize 1∙2H<sub>2</sub>O. Compound 1∙2H<sub>2</sub>O crystallizes in the orthorhombic crystal system with a Pbca space group and with the cobalt atom being pseudo-octahedral coordinated. The broth microdilution technique was used to screen the free ligand (HL) and the complex (1∙2H<sub>2</sub>O) for antimicrobial activities. HL has a low activity (MIC > 100 μg/mL) on all microorganisms, whereas compound 1∙2H<sub>2</sub>O displayed moderate activity (10 ∙2H<sub>2</sub>O exhibited bactericidal and fungicidal activity respectively on all the bacteria and yeasts tested. These findings reveal that the antimicrobial activity of HL was enhanced upon coordination to Co(II) ion against all microorganisms (bacteria and fungus).展开更多
New cobalt(II) complex, [Co(O<sub>2</sub>C<sub>15</sub>H<sub>11</sub>N<sub>2</sub>S)<sub>2</sub>(OH<sub>2</sub>)<sub>2</sub>]∙2H<s...New cobalt(II) complex, [Co(O<sub>2</sub>C<sub>15</sub>H<sub>11</sub>N<sub>2</sub>S)<sub>2</sub>(OH<sub>2</sub>)<sub>2</sub>]∙2H<sub>2</sub>O (1∙2H<sub>2</sub>O), has been synthesized upon reaction of cobalt chloride hexahydrate (Co(Cl)<sub>2</sub>∙6H<sub>2</sub>O) with 3-methyl-1-Phenyl-4-(2-thienoyl)-pyrazol-5-one (referred as HL) in ethanol at room temperature. Single crystal X-ray diffraction (XRD), spectroscopic methods, and microelemental analyses were used to characterize 1∙2H<sub>2</sub>O. Compound 1∙2H<sub>2</sub>O crystallizes in the orthorhombic crystal system with a Pbca space group and with the cobalt atom being pseudo-octahedral coordinated. The broth microdilution technique was used to screen the free ligand (HL) and the complex (1∙2H<sub>2</sub>O) for antimicrobial activities. HL has a low activity (MIC > 100 μg/mL) on all microorganisms, whereas compound 1∙2H<sub>2</sub>O displayed moderate activity (10 ∙2H<sub>2</sub>O exhibited bactericidal and fungicidal activity respectively on all the bacteria and yeasts tested. These findings reveal that the antimicrobial activity of HL was enhanced upon coordination to Co(II) ion against all microorganisms (bacteria and fungus).展开更多
Two novel copper complexes (<strong>1,2</strong>) with N,O-donor ligands were synthesized by reaction of copper(II) malonates with 3,3’-bis(pyrazolyl)pentane and 4,4’-trimethylenedipyridine in methanol a...Two novel copper complexes (<strong>1,2</strong>) with N,O-donor ligands were synthesized by reaction of copper(II) malonates with 3,3’-bis(pyrazolyl)pentane and 4,4’-trimethylenedipyridine in methanol at moderate temperature. These compounds were characterized by elemental analysis, UV-VIS, IR spectroscopies and powder X-ray diffraction analyses. Compound (<strong>1</strong>) melts at higher temperature (202°C) than compound (<strong>2</strong>) (100<span style="white-space:normal;">°</span>C). The IR spectra showed typical vibrations related to C=N and C=C, characteristic of pyrazolyl and pyridine ligands.展开更多
The reaction of benzene-1,2,3-tricarboxylate copper(II) trihydrate (Cu<sub>3</sub>(1,2,3-BTC)<sub>2</sub>·3H<sub>2</sub>O) and ethylenediamine (en) gave after recrystallization...The reaction of benzene-1,2,3-tricarboxylate copper(II) trihydrate (Cu<sub>3</sub>(1,2,3-BTC)<sub>2</sub>·3H<sub>2</sub>O) and ethylenediamine (en) gave after recrystallization from methanol at room temperature violet crystalline solid of the polymeric two dimensional material {[Cu<sub>3</sub>(<em>μ</em><sub>3</sub>-1,2,3-BTC)(<em>μ</em><sub>2</sub>-1,2,3-BTC)(en)<sub>3</sub>(OH<sub>2</sub>)<sub>2</sub>(OH)(<em>μ</em><sub>2</sub>-OH<sub>2</sub>)]<sub>2</sub>·5H<sub>2</sub>O·O}<sub>n</sub> (1) as identified by single crystal X-ray diffraction analysis. The compound was also characterized by elemental analysis, FT-IR spectroscopy, UV-vis spectroscopy, thermogravimetric analysis (TGA) and magnetic susceptibility. The molecular structure indicates crystallization in the triclinic space group P-1 with the unit cell parameters a = 12.1205(3) <span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">Å</span></span></span></span>, b = 12.7026(3) <span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">Å</span></span></span></span>, c = 13.9890(3) <span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">Å</span></span></span></span>, <em>α</em> = 75.034(1)<span style="white-space:nowrap;">°</span>, <em>β</em> = 74.957(1)<span style="white-space:nowrap;">°</span>, <em>γ</em> = 68.415(1)<span style="white-space:nowrap;">°</span>. Structural analysis also revealed that the dimeric compound is connected by Cu-O-Cu bridges and the dimer is further converted into a polymeric chain structure through bridging of one benzene-1,2,3-tricarboxylate ligand. Different coordination modes are observed at the copper atom. The Cu atom at the center is octahedral while the two other ones are pentacoordinated. Thermal analysis of the compound showed decomposition processes, while magnetic studies indicated a magnetic susceptibility <em>μ</em> of 3.21 BM.展开更多
A new silver complex salt [Ag(N2C11H10)2]NO3 (where N2C11H10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1HNMR spectroscopies, single crystal X-...A new silver complex salt [Ag(N2C11H10)2]NO3 (where N2C11H10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1HNMR spectroscopies, single crystal X-ray structure determination and DFT studies. Its molecular structure comprises of a silver center coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole molecule giving rise to a cationic complex entity, [Ag(N2C11H10)2]+ with as counter ion. The bulk structure is consolidated by N–H…O, C–H…π, Ag…π and Ag…O intermolecular interactions, thus generating a pseudo-helical network. The optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were investigated by performing DFT calculations.展开更多
The new salt bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate, [Ag(N2H10C11)2]PF6, has been synthesized in methanol at ambient temperature and characterized by elemental and thermal analyses, FTIR and...The new salt bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate, [Ag(N2H10C11)2]PF6, has been synthesized in methanol at ambient temperature and characterized by elemental and thermal analyses, FTIR and 1HNMR spectroscopies, Rietveld refinement from powder diffraction data and DFT studies. The salt crystallizes in the triclinic space group P-1 with the parameters: a = 7.776 ?, b = 8.676 ?, c = 9.226 ?, α = 69.27° β = 89.86°, γ = 74.50°, V = 558.02 ?3, Z = 1. In the structure, the silver center is coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole ligands, forming a centrosymmetric complex cation, [Ag(N2H10C11)2]+, with a linear coordination geometry around the silver center. The hexafluorophosphate ion, , acts as counter anion. The crystal packing is governed by N-H···F and C-H···F hydrogen bonds that interconnect the ionic constituents and Ag···F and Ag···π interactions help for the stabilization of the packing. The optimized structure was obtained at B3LYP/LanL2DZ level in the gas phase. The stability and reactivity of the structure were studied using respectively HOMO-LUMO gap and electronic global quantities (ionization potential (I) and electron affinity (A)) as descriptors.展开更多
文摘New cobalt(II) complex, [Co(O<sub>2</sub>C<sub>15</sub>H<sub>11</sub>N<sub>2</sub>S)<sub>2</sub>(OH<sub>2</sub>)<sub>2</sub>]∙2H<sub>2</sub>O (1∙2H<sub>2</sub>O), has been synthesized upon reaction of cobalt chloride hexahydrate (Co(Cl)<sub>2</sub>∙6H<sub>2</sub>O) with 3-methyl-1-Phenyl-4-(2-thienoyl)-pyrazol-5-one (referred as HL) in ethanol at room temperature. Single crystal X-ray diffraction (XRD), spectroscopic methods, and microelemental analyses were used to characterize 1∙2H<sub>2</sub>O. Compound 1∙2H<sub>2</sub>O crystallizes in the orthorhombic crystal system with a Pbca space group and with the cobalt atom being pseudo-octahedral coordinated. The broth microdilution technique was used to screen the free ligand (HL) and the complex (1∙2H<sub>2</sub>O) for antimicrobial activities. HL has a low activity (MIC > 100 μg/mL) on all microorganisms, whereas compound 1∙2H<sub>2</sub>O displayed moderate activity (10 ∙2H<sub>2</sub>O exhibited bactericidal and fungicidal activity respectively on all the bacteria and yeasts tested. These findings reveal that the antimicrobial activity of HL was enhanced upon coordination to Co(II) ion against all microorganisms (bacteria and fungus).
文摘New cobalt(II) complex, [Co(O<sub>2</sub>C<sub>15</sub>H<sub>11</sub>N<sub>2</sub>S)<sub>2</sub>(OH<sub>2</sub>)<sub>2</sub>]∙2H<sub>2</sub>O (1∙2H<sub>2</sub>O), has been synthesized upon reaction of cobalt chloride hexahydrate (Co(Cl)<sub>2</sub>∙6H<sub>2</sub>O) with 3-methyl-1-Phenyl-4-(2-thienoyl)-pyrazol-5-one (referred as HL) in ethanol at room temperature. Single crystal X-ray diffraction (XRD), spectroscopic methods, and microelemental analyses were used to characterize 1∙2H<sub>2</sub>O. Compound 1∙2H<sub>2</sub>O crystallizes in the orthorhombic crystal system with a Pbca space group and with the cobalt atom being pseudo-octahedral coordinated. The broth microdilution technique was used to screen the free ligand (HL) and the complex (1∙2H<sub>2</sub>O) for antimicrobial activities. HL has a low activity (MIC > 100 μg/mL) on all microorganisms, whereas compound 1∙2H<sub>2</sub>O displayed moderate activity (10 ∙2H<sub>2</sub>O exhibited bactericidal and fungicidal activity respectively on all the bacteria and yeasts tested. These findings reveal that the antimicrobial activity of HL was enhanced upon coordination to Co(II) ion against all microorganisms (bacteria and fungus).
文摘Two novel copper complexes (<strong>1,2</strong>) with N,O-donor ligands were synthesized by reaction of copper(II) malonates with 3,3’-bis(pyrazolyl)pentane and 4,4’-trimethylenedipyridine in methanol at moderate temperature. These compounds were characterized by elemental analysis, UV-VIS, IR spectroscopies and powder X-ray diffraction analyses. Compound (<strong>1</strong>) melts at higher temperature (202°C) than compound (<strong>2</strong>) (100<span style="white-space:normal;">°</span>C). The IR spectra showed typical vibrations related to C=N and C=C, characteristic of pyrazolyl and pyridine ligands.
文摘The reaction of benzene-1,2,3-tricarboxylate copper(II) trihydrate (Cu<sub>3</sub>(1,2,3-BTC)<sub>2</sub>·3H<sub>2</sub>O) and ethylenediamine (en) gave after recrystallization from methanol at room temperature violet crystalline solid of the polymeric two dimensional material {[Cu<sub>3</sub>(<em>μ</em><sub>3</sub>-1,2,3-BTC)(<em>μ</em><sub>2</sub>-1,2,3-BTC)(en)<sub>3</sub>(OH<sub>2</sub>)<sub>2</sub>(OH)(<em>μ</em><sub>2</sub>-OH<sub>2</sub>)]<sub>2</sub>·5H<sub>2</sub>O·O}<sub>n</sub> (1) as identified by single crystal X-ray diffraction analysis. The compound was also characterized by elemental analysis, FT-IR spectroscopy, UV-vis spectroscopy, thermogravimetric analysis (TGA) and magnetic susceptibility. The molecular structure indicates crystallization in the triclinic space group P-1 with the unit cell parameters a = 12.1205(3) <span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">Å</span></span></span></span>, b = 12.7026(3) <span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">Å</span></span></span></span>, c = 13.9890(3) <span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">Å</span></span></span></span>, <em>α</em> = 75.034(1)<span style="white-space:nowrap;">°</span>, <em>β</em> = 74.957(1)<span style="white-space:nowrap;">°</span>, <em>γ</em> = 68.415(1)<span style="white-space:nowrap;">°</span>. Structural analysis also revealed that the dimeric compound is connected by Cu-O-Cu bridges and the dimer is further converted into a polymeric chain structure through bridging of one benzene-1,2,3-tricarboxylate ligand. Different coordination modes are observed at the copper atom. The Cu atom at the center is octahedral while the two other ones are pentacoordinated. Thermal analysis of the compound showed decomposition processes, while magnetic studies indicated a magnetic susceptibility <em>μ</em> of 3.21 BM.
文摘A new silver complex salt [Ag(N2C11H10)2]NO3 (where N2C11H10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1HNMR spectroscopies, single crystal X-ray structure determination and DFT studies. Its molecular structure comprises of a silver center coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole molecule giving rise to a cationic complex entity, [Ag(N2C11H10)2]+ with as counter ion. The bulk structure is consolidated by N–H…O, C–H…π, Ag…π and Ag…O intermolecular interactions, thus generating a pseudo-helical network. The optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were investigated by performing DFT calculations.
文摘The new salt bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate, [Ag(N2H10C11)2]PF6, has been synthesized in methanol at ambient temperature and characterized by elemental and thermal analyses, FTIR and 1HNMR spectroscopies, Rietveld refinement from powder diffraction data and DFT studies. The salt crystallizes in the triclinic space group P-1 with the parameters: a = 7.776 ?, b = 8.676 ?, c = 9.226 ?, α = 69.27° β = 89.86°, γ = 74.50°, V = 558.02 ?3, Z = 1. In the structure, the silver center is coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole ligands, forming a centrosymmetric complex cation, [Ag(N2H10C11)2]+, with a linear coordination geometry around the silver center. The hexafluorophosphate ion, , acts as counter anion. The crystal packing is governed by N-H···F and C-H···F hydrogen bonds that interconnect the ionic constituents and Ag···F and Ag···π interactions help for the stabilization of the packing. The optimized structure was obtained at B3LYP/LanL2DZ level in the gas phase. The stability and reactivity of the structure were studied using respectively HOMO-LUMO gap and electronic global quantities (ionization potential (I) and electron affinity (A)) as descriptors.
