RESUMEN
We have studied the Cu(2+) ion doped orotato(nicotinamid)cobalt(II) complex by using EPR spectroscopy and X-ray diffraction. The single crystal is triclinic with the space group P1â¾. The unit cell dimensions of the crystal are a=7.2785(4)Å, b=10.2349(5)Å, c=12.7372(6)Å, α=69.297(4)°, ß=74.791(4)° and γ=76.995(4)°, with Z=2. We analyzed the EPR spectra of both single crystal and powder of the complex at room temperature. EPR analysis indicates the presence of only one Cu(2+) site. We obtained the spin Hamiltonian parameters from the single crystal data for the complex. The spin Hamiltonian parameters are gx=2.032, gy=2.116, gz=2.319, Ax=28G, Ay=66G, Az=126G. These data indicate that the symmetry of paramagnetic center is rhombic. We constructed the ground state wave function of the Cu(2+) ion.
Asunto(s)
Cobalto/química , Complejos de Coordinación/química , Cobre/química , Niacinamida/análogos & derivados , Ácido Orótico/química , Cationes Bivalentes/química , Cristalografía por Rayos X , Espectroscopía de Resonancia por Spin del Electrón , Modelos Moleculares , Espectroscopía Infrarroja por Transformada de FourierRESUMEN
The copper salt [Cu(H(2)O)(2)(imH)(4)] x Sq has been synthesized at room temperature. Crystal structure of the [Cu(H(2)O)(2)(imH)(4)] x Sq (Sq is squarete dianion (C(4)O(4)(2-)) and imH is imidazole (C(3)H(4)N(2))) complexes has been investigated by single-crystal X-ray diffraction analyses and the environment of copper ion has been identified by EPR. The single crystal is triclinic with the space group P1. The unit cell dimensions of the crystals are a=9.317 Angstrom, b=9.958 Angstrom, c=12.130 Angstrom, alpha=69.99 degrees , beta=76.61 degrees and gamma=78.13 degrees . The unit cell contains two molecules. The Cu(II) atom has an octahedral arrangement in which the Cu(II) ion lies on the inversion canter and is coordinated by four imidazole ligands with the equatorial plane and two water molecules with the octahedral axial. The complex shows a normal magnetic moment and the single crystal EPR spectra consist of two sets of four hyperfine lines of copper. The ground wave function of the hole of the Cu(2+) is an admixture of d(x(2) - y(2)) and d(z(2)) states.
Asunto(s)
Cobre/química , Compuestos Organometálicos/química , Cristalografía por Rayos X , Espectroscopía de Resonancia por Spin del Electrón , Imidazoles , Modelos Químicos , Conformación Molecular , EspectrofotometríaRESUMEN
The molecular structure of the title compound, C(11)H(9)NOS, has three planar moieties, two of which are rings, namely the hydroxyphenyl and the thiophene, with an angle of 20.76 (10) degrees between them. The crystal structure is stabilized by an O-H.N hydrogen bond and by C-H.O intermolecular interactions. The C.O intermolecular contact distance is 3.443 (2) A.
Asunto(s)
Iminas/química , Bases de Schiff/química , Tiofenos/química , Cristalografía por Rayos X , Enlace de Hidrógeno , Modelos Moleculares , Conformación MolecularRESUMEN
Molecules of the title compound, C12H10N4O4S, are linked through intermolecular hydrogen bonds to form a dimeric structure. The crystal structure of the dimer is stabilized by two intermolecular hydrogen bonds of the C-H...O type. The C...O intermolecular contact distance is 3.339(3) A, and the C=N and N-N distances are 1.279(2) and 1.371(7) A, respectively. One O atom of the 2-nitro group is disordered over two sites.