Search results for "Mössbauer Spectroscopy"

DFT Calculations of the Electric Field Gradient at the Tin Nucleus as a Support of Structural Interpretation by119Sn Mössbauer Spectroscopy

2005

DFT calculations, using an all-electron basis set and with full geometry optimization, were performed on 34 Sn(II) and Sn(IV) compounds of known structure and (119)Sn Mössbauer parameters, to obtain the theoretical values of the electric field gradient components, V(xx), V(yy), and V(zz), at the tin nucleus. These were used to determine the quantity V = V(zz)[1+ 1/3((V(xx) - V(yy))/((V(zz))(2)](1/2), for each investigated compound, which is related to the quadrupole splitting (DeltaE) parameter according to DeltaE = 1/2eQV, where e is the electronic charge and Q is the quadrupole moment of the tin nucleus. The linear fitting of the correlation plot of the experimental DeltaE, versus the cor…

Electronic, vibrational, and structural properties of a spin-crossover catecholato-iron system in the solid state: theoretical study of the electroni…

2005

As a functional model of the catechol dioxygenases, [(TPA)Fe(Cat)]BPh4 (TPA = tris(2-pyridylmethyl)amine and Cat = catecholate dianion) exhibits the purple-blue coloration indicative of some charge transfer within the ground state. In contrast to a number of high-spin bioinspired systems, it was previously shown that, in the solid state, [(TPA)Fe(Cat)]BPh4 undergoes a two-step S = 1/2 = S = 5/2 spin-crossover. Therefore, the electronic and vibrational characteristics of this compound were investigated in the solid state by UV/Vis absorption and resonance Raman spectroscopies over the temperature range of the transition. This allowed the charge-transfer transitions of the low-spin (LS) form …

The prediction of the nuclear quadrupole splitting of 119Sn Mössbauer spectroscopy data by scalar relativistic DFT calculations.

2006

The electric field gradient components for the tin nucleus of 34 tin compounds of experimentally known structures and Sn-119 Mossbauer spectroscopy parameters were computed at the scalar relativistic density functional theory level of approximation. The theoretical values of the electric field gradient components were used to determine a quantity, V, which is proportional to the nuclear quadrupole splitting parameter (Delta E). In a subsequent linear regression analysis the effective nuclear quadrupole moment, Q, was evaluated. The value of (11.9 +/- 0.1) fm(2) is a significant improvement over the non-relativistic result of (15.2 +/- 4.4) fm(2) and is in agreement with the experimental val…

Organotin(IV) complexes ofN-[(2Z)-3-hydroxy-1-methyl-2-butenylidene]glycine

2003

Organotin(IV) derivatives of N-[(2Z)-3-hydroxy-1-methyl-2-butenylidene]glycine have been synthesized and characterized by 1H, 13C, 119Sn NMR, 119Sn Mossbauer, and IR spectroscopy along with elemental analyses. The di- and triorganotin(IV) complexes were readily obtained from the reactions of organotin halides and sodium/potassium N-[(2Z)-3-hydroxy-1-methyl-2-butenylidene]glycinate. The diorganotin compound reacted with Ph3SnCl in refluxing benzene to give the mixed organotin dinuclear complex of composition Ph2Sn(2-OC(CH3)-C(H)C(CH3)NCH2COO)·Ph3SnCl, which was characterized by single crystal X-ray structure determination. © 2003 Wiley Periodicals, Inc. Heteroatom Chem 14:149–154, 2003; Publ…

Organotin(IV) chloride complexes with phosphocholine and dimyristoyl-L-?-phosphatidylcholine

2000

Several complexes of R n SnCl 4-n (R = Me, Ph, n = 1-3; R = nBu, n = 2, 3) with phosphocholine and dimyristoyl-L-α-phosphatidylcholine (phospholipid) have been synthesized and characterized by means of Mossbauer spectroscopy and NMR. Triorganotin chlorides form complexes of (R 3 SnCl) 2 .L stoichiometry with a trigonal bipyramidal pentacoordinate tin environment, while the others form 1:1 complexes with an octahedral hexacoordinate tin environment, with the ligands coordinating through anionic phosphodiester moieties in all cases.

Crystal structure and mössbauer spectroscopy studies of the ferrimagnetic complex bimetallic salt hexaamminechromium (III) hexachloroferrate (III), […

1992

The crystal and molecular structures of the ferrimagnetic bimetallic complex salt hexaamminechromium(III) hexachloroferrate(III), [Cr(NH3)6][FeCl6], have been determined from single-crystal, three-dimensional x-ray diffraction counter data. The compound crystallizes as orange coloured crystals in the space groupC2/c of the monoclinic system with Z=4 and has cell dimensionsa=11.325(1) A,b=11.387(1) A,c=11.233(1) A, and β=90.83(1)A. The structure was refined by using segmented block diagonal least-squares techniques to discrepancy indices R and Rw of 0.0233 and 0.0285, respectively. The metal ions occupy sites with symmetry $$\bar 1$$ and are nearly octahedrally coordinated. In the [FeCl6]3− …

Reactivity and Structural Defects in Glaserite-Type Iron-Vanadates

2018

An ESCA and Mössbauer study of the oxide layer formed on steel in water containing chromate and chloride ions

1983

Abstract The formation of oxidic layers on steel in chromate solutions was studied by photo-electron and Mossbauer spectroscopy. To simulate more aggressive realistic systems, some chloride ions were added to the solution. The layers formed under these conditions were found to be thicker by an order of magnitude than those formed in the absence of chloride ions. They probably consist of ferric and chromic oxides of the corundum type (Fe 1−2 Cr x ) 2 O 3 , with the Cr : Fe ratio being depth dependent. The oxide layer is subdivided into small regions behaving superparamagnetically. This heterogeneity of the layer is ascribed to the attack by the chloride ions. The structure of the oxides foun…

Towards a revisitation of vesuvianite-group nomenclature: the crystal structure of Ti-rich vesuvianite from Alchuri, Shigar Valley

2016

Vesuvianite containing 5.85 wt% TiO2from an Alpine-cleft-type assemblage outcropped near Alchuri, Shigar Valley, Northern Areas, has been investigated by means of electron microprobe analyses, gas-chromatographic analysis of H2O, X-ray powder diffraction, single-crystal X-ray structure refinement,27Al NMR,57Fe Mössbauer spectroscopy, IR spectroscopy and optical measurements. Tetragonal unit-cell parameters are:a= 15.5326 (2),c= 11.8040 (2) Å, space groupP4/nnc. The structure was refined to finalR1= 0.031,wR2= 0.057 for 11247I> 2σ(I). A general crystal-chemical formula of studied sample can be written as follows (Z= 2):[8–9](Ca17.1Na0.9)[8]Ca1.0[5](Fe2+0.44Fe3+0.34Mg0.22)[6](Al3.59Mg0.41)…

Mössbauer Spectroscopic Evidence of Angle-Dependent Intersystem Crossing in LiNbO3:Fe3+

1986

M\"ossbauer emission spectra of LiNb${\mathrm{O}}_{3}$:$^{57}\mathrm{Co}$ single crystals in magnetic fields up to 5 T at 4.2 K show initial populations of the $^{6}A_{1\mathrm{g}}$ Zeeman substates of ${\mathrm{Fe}}^{3+}$ which depend strongly on the angle between the crystallographic $c$ axis and the magnetic field. This is interpreted in terms of a crystal-field effect on excited states which influences the initial populations of the Zeeman sublevels of the $^{6}A_{1\mathrm{g}}$ ground term after the electron-capture decay of $^{57}\mathrm{Co}$. An intersystem crossing process due to orbit-lattice interaction can fairly well explain the angular dependence.