2-Amino-5-chloro­pyridinium cis-diaqua­dioxalatochromate(III) sesquihydrate

In the crystal structure of the title compound, (C5H6ClN2)[Cr(C2O4)2(H2O)2]·1.5H2O, the CrIII atom adopts a distorted octa­hedral geometry being coordinated by two O atoms of two cis water mol­ecules and four O atoms from two chelating oxalate dianions. The cis-diaqua­dioxalatochromate(III) anions, 2-amino-5-chloro­pyridinium cations and uncoordinated water mol­ecules are linked into a three-dimensional supra­molecular array by O—H⋯O and N—H⋯O hydrogen-bonding inter­actions. One of the two independent lattice water molecules is situated on a twofold rotation axis

A comparative structural, spectroscopic, optical and photoluminescence studies by DFT of Fe(II) difluoro(oxalato)borate complex

In this paper, structural, spectroscopic and optical properties of a new synthesized of Iron complex Difluoro(oxalato)borate salt with 1,10-phenanthroline ligand have been discussed. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of Fe(phen)3(BF4)(C2O4BF2)·H2O have been investigated experimentally and theoretically using Gaussian 09 software package. The optical band gap has been determined from UV–vis spectroscopy by the Tauc model, the obtained band gap values are equal to 2.25 and 2.05 eV for direct and indirect allowed transition respectively. The HOMO and LUMO analysis have been used to determine the energy band gap of the complex and to confirm that charge transfer occurs in the complex. Moreover, the electronegativity, hardness and softness have been calculated to get predictions about chemical behavior for the complex. The stability of the molecule arising from the hyper-conjugative interaction and the charge delocalization has been analyzed using NBO analysis

Imidazolium trans-diaquadioxalatochromate(III) dihydrate

In the title hydrated molecular salt, (C3H5N2)[Cr(C2O4)2(H2O)2]·2H2O, the complete cation is generated by a crystallographic twofold rotation axis, with one C atom lying on the rotation axis. The complete anion is generated by crystallographic inversion symmetry (CrIII site symmetry -1), to generate a slightly distorted CrO6 octahedron with trans water molecules and chelating oxalate dianions. The oxalate ion is almost planar (r.m.s. deviation = 0.017 Å) and the five-membered chelate ring is a shallow envelope with the metal ion displaced by 0.126 (1) Å from the ligand atoms. The crystal structure features O—H...O, N—H...O and C—H...O hydrogen bonds, which link the components into a three-dimensional network

Studies on Cobalt(II) Complexes with Benzenesulfonate: Synthesis, Crystal Structure, and Spectroscopic and Magnetic Properties

International audienc

Iron(III) and Cobalt(III) Complexes with Oxalate and Phenanthroline: Synthesis, Crystal Structure, Spectroscopy Properties and Magnetic Properties

International audienc