Search results for "Tetra"
showing 10 items of 6481 documents
Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations
1997
The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows…
Crystal Field Excitations in CeAgl−xInx Compounds
1982
The substitution of the monovalent Ag for the trivalent In in LaAgl−xInx and CeAgl−xInx offers the possibility of influencing the conduction electron system in these compounds. The strong dependence of the spin susceptibility of La-systems on the In-concentration1 was interpreted by band calculations which suggest that the Fermi level is pushed into a region of a high 5d-eg-band density of states2. Furthermore, CeAgl−xInx is one of the rare 4f systems where a structural phase transition (from cubic to tetragonal) occurs prior to magnetic ordering. The ferromagnetic Curie temperature TC is roughly independent of x whereas the structural transition temperature Ts rises from 15 K for CeAg to a…
Synthesis and Electrochemistry of Aluminum Porphycenes. Crystal and Molecular Structure of Methyl-σ-Bonded Aluminum Etioporphycene
1997
The synthesis and characterization of three monomeric aluminum porphycenes with anionic or σ-bonded axial ligands is reported. The investigated compounds are represented as ( EtioPc ) Al ( CH 3) and ( EtioPc ) AlX where EtioPc represents the dianion of etioporphycene and X = Cl − or OH −. Each synthesized complex was characterized by mass spectrometry. 1 H NMR, IR and UV-visible spectroscopies as well as by electrochemistry. Comparisons are made between the properties of complexes in the aluminum etioporphycene series and related chloro- or methyl σ-bonded Al ( III ) porphyrins containing octaethylporphyrin ( OEP ) or tetraphenylporphyrin ( TPP ) macrocycles. Comparisons are also made betw…
Decacyclene as complexation manifold: synthesis, structure and properties of its Fe2 and Fe4 slipped triple-decker complexes.
2006
Reaction of [(eta(5)-Me4EtC5)Fe(II)Cl(tmeda)] (tmeda = N,N,N'N'-tetramethylethylenediamine) with a polyanion solution of decacyclene (1) results in the formation of the triple-deckers [{(eta(5)-Me4EtC5)Fe}2-mu2-(eta(6):eta(6)-decacyclene)] (3) and [{(eta(5)-Me4EtC5)Fe}4-mu4-(eta(6):eta(6):eta(6):eta(6)-decacyclene)] (4). Metal complexation in 3 and 4 occurs on opposite faces of the pi perimeter in an alternating mode. The decacyclene ring adopts a gently twisted molecular propeller geometry with twofold crystallographic symmetry (C2). Complex 4 crystallizes in the chiral space group C222(1); the investigated crystal only contains decacyclene rings with M chirality. The handedness can be ass…
1-(2,3,5,6-Tetramethylbenzyloxy)-1H-benzotriazole
2009
In the title compound, C17H19N3O, the benzotriazole ring is essentially planar, with a maximum deviation of 0.0069 (15) Å. The mean plane of the benzotriazole ring forms a dihedral angle of 13.16 (4)° with the mean plane of the benzene ring. The crystal packing is stabilized by π–π stacking interactions, with a centroid–centroid distance of 3.8077 (12) Å, together with weak C—H...π interactions. Molecules are stacked along the a axis.
Exciton Interactions and Femtosecond Relaxation in Chlorophyll a−Water and Chlorophyll a−Dioxane Aggregates
1998
Chlorophyll a (Chl a) in hydrocarbon solution with a small amount of dioxane or water shows red-shifted absorption bands at 686 nm and at 700 nm (dioxane) and at 745 nm (water), indicative of self-organized aggregate structures in solution. To study the relationship between the structure and spectral properties of the aggregates, several one-dimensional model structures of Chl a−dioxane and Chl a−water aggregates were computed by the molecular mechanics method. Three overall structures ranging from stick to a ring shape were energetically favored for the dioxane system. All these structures contain structural heterogeneity that consists of repeating dimers that further form tetramer substru…
Structure and Magnetic Properties of the Ferromagnetic Cu3Cl126- Trimer in [(NH3C2H4)3NH]2Cu3Cl14
2004
The crystal structure consists of a strongly hydrogen bonded network of tris(N-ethylammonium)ammonium cations, Cu3Cl12(6)- trimeric species, and Cl- anions. The Cu3Cl12(6)- trimers are formed by two distorted tetrahedral CuCl4(2)- anions linked to a central square planar CuCl4(2)- anion via semicoordinate Cu-Cl...Cu mu1 bridges. The central copper ion shows only small deviations from ideal D4h symmetry, while the terminal copper ions show a mild distortion from D2d symmetry with an average trans Cl-Cu-Cl angle of 136.0 degrees. The semicoordinate linkages provide a ferromagnetic exchange pathway between the copper ions with J/k = 6.91(3) K. Short Cl...Cl contacts (3.67-3.90 angstoms) lead t…
Crystallographic study of a family of Cs2BX4compounds
1990
Abstract Five compounds of the Cs2BX4 family with B = Zn, Co, Cu and X = Cl, Br were grown and studied. They belong to Pnma space group with 4 formula units per cell. From the full determination of the structure it appears that the ZnX4 tetrahedra are almost regular while the CuX4 tetrahedra are strongly distorted. This seems to be due to a strong Jahn-Teller effect induced by the Cu ions. This remark is extended to other compounds of the general family A2BX4.
Amorphous Ge15Te85: density functional, high-energy x-ray and neutron diffraction study
2011
The structure and electronic properties of amorphous Ge15Te85 have been studied by combining density functional (DF) simulations with high-energy x-ray and neutron diffraction measurements. Three models with 560 atoms have been constructed using reverse Monte Carlo methods constrained to (1) agree with the experimental structure factors S(Q), and have (2) energies close to the DF minimum and (3) a semiconducting band structure. The best structure is based on the melt-quenched DF structure and has a small number of Ge–Ge bonds. It shows interlocking networks of Te and GeTe with a significant fraction (22–24%) of voids (cavities). Ge occurs with both tetrahedral and 3 + 3 defective octahedral…
Crystal structure and magnetism of the double perovskites A2FeReO6 (A=Ca, Sr, Ba)
2004
Abstract We synthesized a series of double perovskites A 2 FeReO 6 (A=Ca, Sr, Ba) with Curie temperatures above room-temperature. Neutron and X-ray diffraction analysis have been performed in order to determine the structural and (local) magnetic properties of these materials. While Ba 2 FeReO 6 stays cubic over the whole temperature range we examined, the Sr-compound shows a tetragonal distortion of the perovskite structure which does not completely vanish up to about 520 K far above T C . Ca 2 FeReO 6 has a monoclinic unit cell at high temperatures. Below 400 K a phase separation in two monoclinic phases with identical cell volume is observed in neutron scattering.