A europium m-chlorobenzoate complex with 1,10-phenanthroline [Eu(m-ClBA)_3(phen)]_2 single crystal, where m-ClBA=m-chlorobenzoate and phen=1,10- phenanthroline,was prepared and structurally characterized by X-ray diff...A europium m-chlorobenzoate complex with 1,10-phenanthroline [Eu(m-ClBA)_3(phen)]_2 single crystal, where m-ClBA=m-chlorobenzoate and phen=1,10- phenanthroline,was prepared and structurally characterized by X-ray diffraction. It crystallizes in triclinic, space group P1- with a=1.10138(8)nm, b=(1.18606(9) nm,) c=1.32516(10) nm, α=112.5390(10)°, β=92.1700(10)°, γ=101.6220(10)°,(C_(66))H_(40)N_4O_(12)Cl_6Eu_2, M_r=1597.64, V=1.5533(2) nm^3, Z=1, D_c=1.708 g·cm^(-3), μ(Mo Kα)=2.325 mm^(-1), (F(000))= 788, the final R=0.0424 and wR=0.0899 for 6856 independent reflections with R_(int)=(0.0776.)The crystal consists of binuclear molecules of the title compound. Each Eu^(3+) ion is nine-coordinated to one 1,10-phenanthroline molecule, one bidentate carboxylate group and four bridging carboxylate groups. The carboxylate groups are bonded to the europium ion in three modes: the chelating bidentate, the bridging bidentate and bridging-chelating thridentate. Excitation and luminescence data observed at room temperature show that the title complex (emits) very intensive red fluorescence under ultraviolet light. The results of thermal analysis indicate that the complex [Eu(m-ClBA)_3(phen)]_2 is quite stable to heat.展开更多
The enthalpies of ionization of benzoic, o-chloro-, m-chloro-, and p-chloro- benzoic acids in water-DMF mixtures were measured at 298.15K with an LKB-2277 Bioactivity Mointor. The corresponding entropies of ionization...The enthalpies of ionization of benzoic, o-chloro-, m-chloro-, and p-chloro- benzoic acids in water-DMF mixtures were measured at 298.15K with an LKB-2277 Bioactivity Mointor. The corresponding entropies of ionization of the above acids were calculated.The effects caused by solvent and substitutent were explained by interaction between solute and solvent.展开更多
N-benzyl-1-（5-（3-chlorophenyl）-1,3,4-oxadiazol-2-yl）cyclopentanamine was synthesized via one-pot reaction of appropriate benzylamine, cyclopentanone,（N-isocyanimino）triphenylphosphorane and m-chlorobenzoic acid....N-benzyl-1-（5-（3-chlorophenyl）-1,3,4-oxadiazol-2-yl）cyclopentanamine was synthesized via one-pot reaction of appropriate benzylamine, cyclopentanone,（N-isocyanimino）triphenylphosphorane and m-chlorobenzoic acid. The quantum theoretical calculations for crystal structure were performed by density functional theory（DFT/B3LYP/6-311＋G＊）. From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. Frontier molecular orbitals（FMOs）, total density of states（DOS）, molecular electrostatic potential（MEP）, molecular properties, natural charges, NMR parameters and NBO analysis for the product were investigated by theoretical calculations.展开更多
The complex[Tb_2(ClC_6H_4COO)_6(2,2'-bipy)_2]·(ClC_6H_4COOH)·(H_2O)with m-chlorobenzoic acid and 2,2'-bipy -ridine as ligands has been synthesized by means of hydrothermal way.Crystal data for this c...The complex[Tb_2(ClC_6H_4COO)_6(2,2'-bipy)_2]·(ClC_6H_4COOH)·(H_2O)with m-chlorobenzoic acid and 2,2'-bipy -ridine as ligands has been synthesized by means of hydrothermal way.Crystal data for this complex are as follows: monoclinic,space group P1,a=1.143 9(4) nm,6=1.211 6(4) nm,c=1.419 9(5) nm,α= 103.600(6)°,β=95.382(3)°,γ= 99.506(4)°,V=1.8684(10)nm^3,D_c=1.692 g·cm^(-3),Z=2,μ(Mo Kα)=2.236 mm^(-1),F(000)=943,final discrepancy factors R_1=0.052 0,wR_2=0.118 6.In the crystal,two neighboring Tb(Ⅲ) ions are bridged by four m-chlorobenzoic acid anions,and their end positions coordinate with one 2,2'-bipyridine molecule and one m-chlorobenzoic acid anions, respectively,giving a binuclear cage structure,of which the spacing between Tb(Ⅲ)…Tb(Ⅲ) is 0.408 1 nm.Each Tb(Ⅲ) ion coordinates with two nitrogen atoms and six oxygen atoms,giving an eight-coordinated distorted square antiprism geometry.The luminescent property of the complex is also studied.展开更多
文摘A europium m-chlorobenzoate complex with 1,10-phenanthroline [Eu(m-ClBA)_3(phen)]_2 single crystal, where m-ClBA=m-chlorobenzoate and phen=1,10- phenanthroline,was prepared and structurally characterized by X-ray diffraction. It crystallizes in triclinic, space group P1- with a=1.10138(8)nm, b=(1.18606(9) nm,) c=1.32516(10) nm, α=112.5390(10)°, β=92.1700(10)°, γ=101.6220(10)°,(C_(66))H_(40)N_4O_(12)Cl_6Eu_2, M_r=1597.64, V=1.5533(2) nm^3, Z=1, D_c=1.708 g·cm^(-3), μ(Mo Kα)=2.325 mm^(-1), (F(000))= 788, the final R=0.0424 and wR=0.0899 for 6856 independent reflections with R_(int)=(0.0776.)The crystal consists of binuclear molecules of the title compound. Each Eu^(3+) ion is nine-coordinated to one 1,10-phenanthroline molecule, one bidentate carboxylate group and four bridging carboxylate groups. The carboxylate groups are bonded to the europium ion in three modes: the chelating bidentate, the bridging bidentate and bridging-chelating thridentate. Excitation and luminescence data observed at room temperature show that the title complex (emits) very intensive red fluorescence under ultraviolet light. The results of thermal analysis indicate that the complex [Eu(m-ClBA)_3(phen)]_2 is quite stable to heat.
文摘The enthalpies of ionization of benzoic, o-chloro-, m-chloro-, and p-chloro- benzoic acids in water-DMF mixtures were measured at 298.15K with an LKB-2277 Bioactivity Mointor. The corresponding entropies of ionization of the above acids were calculated.The effects caused by solvent and substitutent were explained by interaction between solute and solvent.
基金supported by the University of Zanjanthe grant NRF-2015-002423 of the National Research Foundation of Korea
文摘N-benzyl-1-（5-（3-chlorophenyl）-1,3,4-oxadiazol-2-yl）cyclopentanamine was synthesized via one-pot reaction of appropriate benzylamine, cyclopentanone,（N-isocyanimino）triphenylphosphorane and m-chlorobenzoic acid. The quantum theoretical calculations for crystal structure were performed by density functional theory（DFT/B3LYP/6-311＋G＊）. From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. Frontier molecular orbitals（FMOs）, total density of states（DOS）, molecular electrostatic potential（MEP）, molecular properties, natural charges, NMR parameters and NBO analysis for the product were investigated by theoretical calculations.
文摘The complex[Tb_2(ClC_6H_4COO)_6(2,2'-bipy)_2]·(ClC_6H_4COOH)·(H_2O)with m-chlorobenzoic acid and 2,2'-bipy -ridine as ligands has been synthesized by means of hydrothermal way.Crystal data for this complex are as follows: monoclinic,space group P1,a=1.143 9(4) nm,6=1.211 6(4) nm,c=1.419 9(5) nm,α= 103.600(6)°,β=95.382(3)°,γ= 99.506(4)°,V=1.8684(10)nm^3,D_c=1.692 g·cm^(-3),Z=2,μ(Mo Kα)=2.236 mm^(-1),F(000)=943,final discrepancy factors R_1=0.052 0,wR_2=0.118 6.In the crystal,two neighboring Tb(Ⅲ) ions are bridged by four m-chlorobenzoic acid anions,and their end positions coordinate with one 2,2'-bipyridine molecule and one m-chlorobenzoic acid anions, respectively,giving a binuclear cage structure,of which the spacing between Tb(Ⅲ)…Tb(Ⅲ) is 0.408 1 nm.Each Tb(Ⅲ) ion coordinates with two nitrogen atoms and six oxygen atoms,giving an eight-coordinated distorted square antiprism geometry.The luminescent property of the complex is also studied.
