Hydrogen Bonding and Jahn–Teller Distortion in Groutite,α-MnOOH, and Manganite,γ-MnOOH, and Their Relations to the Manganese Dioxides Ramsdellite and Pyrolusite

1997 ◽  
Vol 133 (2) ◽  
pp. 486-500 ◽  
Author(s):  
Thomas Kohler ◽  
Thomas Armbruster ◽  
Eugen Libowitzky
Keyword(s):  
Hydrogen Bonding ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

1995 ◽  
Vol 60 (9) ◽  
pp. 1429-1434
Author(s):  
Martin Breza
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Potential Surface ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Extremal Values ◽  
Jahn Teller Distortion

Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

The crystal chemistry of duftite, PbCuAsO4(OH) and the β-duftite problem

1998 ◽  
Vol 62 (1) ◽  
pp. 121-130 ◽  
Author(s):  
Kharisun ◽  
Max R. Taylor ◽  
D. J. M Bevan ◽  
Allan Pring
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Chemistry ◽  
Three Dimensional ◽  
The Other ◽  
Orthorhombic Space Group ◽  
Teller Distortion ◽  
Modulated Structure ◽  
Dimensional Network ◽  
Jahn Teller ◽  
Jahn Teller Distortion

AbstractDuftite, PbCu(AsO4)(OH) is orthorhombic, space group P212121 with a = 7.768(1), b = 9. 211(1), c = 5.999(1) Å, Z = 4; the structure has been refined to R = 4.6% and Rw = 6.5% using 640 observed reflections [F> 2σ(F)]. The structure consists of chains of edge-sharing CuO6 ‘octahedra’, parallel to c; which are linked via AsO4 tetrahedra and Pb atoms in distorted square antiprismatic co-ordination to form a three dimensional network. The CuO6 ‘octahedra’ show Jahn-Teller distortion with the elongation running approximately along <627>. The hydrogen bonding network in the structure was characterized using bond valence calculations. ‘β-duftite’ is an intermediate in the duftite-conichalcite series, which has a modulated structure based on the intergrowth of the two structures in domains of approximately 50 Å. The origin of the modulation is thought to be associated with displacements in the oxygen lattice and is related to the orientation of the Jahn-Teller distortion of CuO6 ‘octahedra’. Approximately half of the strips show an elongation parallel to <627> while the other strips are elongated parallel to [010]. This ordering results in an increase in the b cell repeat compared to duftite and conichalcite.

scholarly journals Diaquabis(ethylenediamine-κ2N,N′)copper(II) bis(sulfamerazinate)

2014 ◽  
Vol 70 (6) ◽  
pp. m222-m223
Author(s):  
Amani Direm ◽  
Wahiba Falek ◽  
Guillaume Pilet ◽  
Nourredine Benali-Cherif
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Basal Plane ◽  
Building Blocks ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Teller Distortion ◽  
Dimensional Network ◽  
Jahn Teller ◽  
Jahn Teller Distortion

The asymmetric unit of the title compound, [Cu(C2H8N2)2(H2O)2](C11H11N4O2S)2, contains one sulfamerazinate anion in a general position and one half-cation that is located on a center of inversion. The CuIIcation shows a strong Jahn–Teller distortion. It is coordinated by four N atoms of two ethylenediamine ligands in the basal plane and two O atoms at much longer distances in the axial positions in a bipyramidal coordination. In the crystal, the building blocks are connected by N—H...N, O—H...N, N—H...O and O—H...O hydrogen bonding into a two-dimensional network parallel to (001).

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

Unveiling the role of Mn-interstitial defect and particle size on the Jahn-Teller distortion of the LiMn2O4 cathode material

2021 ◽  
Vol 490 ◽  
pp. 229519
Author(s):  
Renier Arabolla Rodríguez ◽  
Nelcy Della Santina Mohallem ◽  
Manuel Avila Santos ◽  
Demetrio A. Sena Costa ◽  
Luciano Andrey Montoro ◽  
...  
Keyword(s):  
Particle Size ◽  
Cathode Material ◽  
Teller Distortion ◽  
Interstitial Defect ◽  
Jahn Teller ◽  
Limn2o4 Cathode ◽  
Jahn Teller Distortion

OBSERVATION OF THE ESR FOR HIGH-Tc SUPERCONDUCTORS Bi-Sr-Ca-Cu-O

1989 ◽  
Vol 03 (04) ◽  
pp. 355-359 ◽  
Author(s):  
S.L. YUAN ◽  
B.H. HOU ◽  
S.Z. JIN ◽  
W. WANG ◽  
G.G. ZHENG ◽  
...  
Keyword(s):  
Superconducting Transition ◽  
Teller Distortion ◽  
High Tc ◽  
Spin Resonance ◽  
Jahn Teller ◽  
Zero Resistance ◽  
Magnetic Ions ◽  
Preliminary Study ◽  
Perpendicular Component ◽  
Jahn Teller Distortion

The preliminary study on the electron spin resonance (ESR) for the Bi-Sr-Ca-Cu-O system with different superconducting transition temperatures has been made at room temperature. It is found that the Lande factor g-values are increased with increasing zero resistance temperature T c0 but width between peaks ΔH pp of the ESR spectrum decreased with increasing T c0 . These might be attributed to the spin-orbit coupling of the magnetic ions and the Jahn-Teller distortion in the perpendicular component.

Experimental Evidence for a Jahn-Teller Distortion in AuCl3

2005 ◽  
Vol 117 (41) ◽  
pp. 6904-6908 ◽  
Author(s):  
Ian J. Blackmore ◽  
Adam J. Bridgeman ◽  
Neil Harris ◽  
Mark A. Holdaway ◽  
John F. Rooms ◽  
...  
Keyword(s):  
Experimental Evidence ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion
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