The compound, tris-(5-methylbenzimidazole) tris-(oxalato)-aluminate (III) trihydrate, (C8H9N2)3[Al(C2O4)3]·3H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray d...The compound, tris-(5-methylbenzimidazole) tris-(oxalato)-aluminate (III) trihydrate, (C8H9N2)3[Al(C2O4)3]·3H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray diffraction and X-ray powder diffraction, infrared (IR), ultraviolet (UV-visible) spectroscopies, and thermal analysis. The results show that this complex crystallizes in the monoclinic system, space group P21/c, with the mesh parameters a = 13.499(7) Å, b = 14.872(9) Å, c = 16.995(5) Å, β = 91.44(3)°, V = 3411(3) Å3 and Z = 4. The formula unit is composed of tris-(oxalato)-aluminate [Al(C2O4)3]3- anions, tris-(5-methylbenzimidazole) cations and three uncoordinated water molecules. The geometry of the aluminum ion is octahedral, formed by six oxygen atoms belonging to three oxalate anions serving as chelating ligands. Cohesion of the structure is ensured by intermolecular hydrogen bonds of O-H...O, N-H...O type linking ionic entities and water molecules as well as by π-π and π-π* between cycles of 5-methylbenzimidazole cations. In order to clarify the intermolecular interactions formed by the organic cations and inorganic anions, an analysis of the calculated Hirshfeld surfaces was used. The UV-Vis spectrum reveals an optical band gap width of 2.88 eV, which shows that this compound has a semiconductor material behavior.展开更多
A new decavanadate, (C4N2H7)4(C6N2H10)V10O28·2H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray diffraction, IR and UV-Vis spectroscopies. The compound crystal...A new decavanadate, (C4N2H7)4(C6N2H10)V10O28·2H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray diffraction, IR and UV-Vis spectroscopies. The compound crystallizes in the triclinic system, P-1 space group with the cell parameters: a = 11.200(5) Å, b = 12.056(9) Å, c =20.511(7) Å, α = 73.40(4), β = 84.67(3), γ = 63.51(5), Z = 2 and volume V = 2373.7(1) Å3. The formula unit is composed of one decavanadate [V10O28]6- anion, four 2-methylimidazolium (C4N2H7)+ cations, one 2-amino-4-picolinium (C6N2H10)2+ cation and two water molecules. In the crystal, the layers of decavanadate groups, organic cations and water molecules stack up parallel to the (011) plane. The cohesion is provided by N-H···O, O-H···O hydrogen bonds and Van der Waals interactions leads to a three-dimensional structure. The absorbance spectrum measurement shows an optical band gap of 3.27 eV which allows us to conclude that this compound is a semiconductor material.展开更多
文摘The compound, tris-(5-methylbenzimidazole) tris-(oxalato)-aluminate (III) trihydrate, (C8H9N2)3[Al(C2O4)3]·3H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray diffraction and X-ray powder diffraction, infrared (IR), ultraviolet (UV-visible) spectroscopies, and thermal analysis. The results show that this complex crystallizes in the monoclinic system, space group P21/c, with the mesh parameters a = 13.499(7) Å, b = 14.872(9) Å, c = 16.995(5) Å, β = 91.44(3)°, V = 3411(3) Å3 and Z = 4. The formula unit is composed of tris-(oxalato)-aluminate [Al(C2O4)3]3- anions, tris-(5-methylbenzimidazole) cations and three uncoordinated water molecules. The geometry of the aluminum ion is octahedral, formed by six oxygen atoms belonging to three oxalate anions serving as chelating ligands. Cohesion of the structure is ensured by intermolecular hydrogen bonds of O-H...O, N-H...O type linking ionic entities and water molecules as well as by π-π and π-π* between cycles of 5-methylbenzimidazole cations. In order to clarify the intermolecular interactions formed by the organic cations and inorganic anions, an analysis of the calculated Hirshfeld surfaces was used. The UV-Vis spectrum reveals an optical band gap width of 2.88 eV, which shows that this compound has a semiconductor material behavior.
文摘A new decavanadate, (C4N2H7)4(C6N2H10)V10O28·2H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray diffraction, IR and UV-Vis spectroscopies. The compound crystallizes in the triclinic system, P-1 space group with the cell parameters: a = 11.200(5) Å, b = 12.056(9) Å, c =20.511(7) Å, α = 73.40(4), β = 84.67(3), γ = 63.51(5), Z = 2 and volume V = 2373.7(1) Å3. The formula unit is composed of one decavanadate [V10O28]6- anion, four 2-methylimidazolium (C4N2H7)+ cations, one 2-amino-4-picolinium (C6N2H10)2+ cation and two water molecules. In the crystal, the layers of decavanadate groups, organic cations and water molecules stack up parallel to the (011) plane. The cohesion is provided by N-H···O, O-H···O hydrogen bonds and Van der Waals interactions leads to a three-dimensional structure. The absorbance spectrum measurement shows an optical band gap of 3.27 eV which allows us to conclude that this compound is a semiconductor material.
