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Electronic Structure (electronic + structure)
Kinds of Electronic Structure Terms modified by Electronic Structure Selected AbstractsComplexes of Yb3+ with EDTA and CDTA , Molecular and Electronic StructureEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 19 2008Janicki Abstract Two Yb3+ compounds, [C(NH2)3]2[Yb(EDTA)(H2O)2]ClO4·6H2O and [C(NH2)3][Yb(CDTA)(H2O)2]·4H2O, where EDTA is the ethylenediaminetetraacetate anion and CDTA is the trans -1,2-diaminecyclohexane- N,N,N,,N, -tetraacetate anion, were obtained and their crystal structures and spectroscopic properties were determined. In both compounds, the coordination geometries of the eight-coordinate Yb3+ ion are very similar. In each case, the inner sphere of the metal ion consists of four carboxyl oxygen atoms, two nitrogen atoms and two water molecules. The complexes were characterized by UV/Vis/NIR absorption at different temperatures and IR spectroscopy. The spectroscopic results revealed high sensitivity of the electronic 4f13 configuration upon minor changes in the coordination geometry around the Yb3+ ion. These data also demonstrate that species present in solutions of Yb3+,EDTA are similar to those found in the crystal, whereas in solutions of Yb3+,CDTA an equilibrium between at least two different forms exists. For the Yb3+,EDTA complex in solution and in the crystalline state, a charge-transfer transition was detected. Theoretical calculations revealed its complicated (Yb , ligand and ligand , Yb) character.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008) [source] Electronic Structure of Linearly Coordinated EQ Complexes of the Type [(N3N)W(EQ)] [N3N = N(CH2CH2NSiMe3)3; E = P, As, Sb, Bi; Q = O, S, Se, Te]: A DFT StudyEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 17 2007Gábor Balázs Abstract Density functional theory (DFT) calculations were carried out on the terminal EQ complexes [(N3N)W(EQ)] {N3N = N(CH2CH2NSiMe3)3; E = P, As, Sb, Bi; Q = O, S, Se Te} to clarify the bonding situation within the linear Nax,W,E,Q core. This unusual structural motif gives rise to a bonding arrangement in which the ,-electron density is delocalised over the three atoms of the W,E,Q unit. Fragment calculations and natural bond order (NBO) data indicated that the ,-bonding component of the Nax,W,E,Q unit comprises two occupied , orbitals, while the , component of bonding comprises two sets of degenerate , orbitals. In general, the , orbitals of the Nax,W,E,Q core are higher in energy compared to the , orbitals. The phosphorus monoxide (EQ = PO) complexes provide an exception to this rule, with the 1, orbitals of the W,P,O core lower in energy than the , orbitals. Generally, as the atomic number of either the pnicogen (E) or chalcogen (Q) atom increases the extent of ,-orbital delocalisation decreases, whereas the ,-orbital delocalisation increases. Fractional bond orders and Wiberg bond indices were used to establish whether localisation of the ,-electron density gives rise to a W,E or an E,Q double or triple bond. Both methods indicate a W,E as well as an E,Q double bond. The ionic nature of the complexes were analysed by inspection of the Hirschfeld charge distribution which shows only a moderate ionic character. Exceptions are the pnicogen monoxide complexes, which are more ionic. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007) [source] Binuclear Mixed Valence Oxovanadium(IV/V) Complexes Containing a [OVIV(,-Ooxo)(,-Ophen)VVO]2+ Core: Synthesis, EPR Spectra, Molecular and Electronic StructureEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 9 2006Amrita Mondal Abstract Binuclear mixed valence oxovanadium(IV/v) complexes of general formula [V2O3L] containing a [OVIV(,-Ooxo)(,-Ophen)VVO]2+ core have been synthesised using conformationally labile N4O3 -coordinating heptadentate ligands (H3L). The X-ray structure of one complex has been examined. Solution EPR spectra revealed that the unpaired electron of the complexes is delocalised between the two vanadium centres. The simulated EPR spectrum of one complex confirms this experimental observation. DFT studies have been performed using crystallographic coordinates in order to obtain further insight into the electronic structure of this type of molecule. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006) [source] Electronic Structure of Binary Phosphoric and Arsenic TriazidesEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 2 2006Zeng Xiaoqing Abstract Two highly explosive binary triazides of the group 15 elements P(N3)3 and As(N3)3 have been obtained in the gas phase through the heterogeneous reaction of PCl3 and AsCl3, respectively with AgN3 at room temperature. The electronic structures of both triazides have been characterized by photoelectron spectroscopy, combined with quantum chemical calculations. This represents the first electronic study of covalent triazides. The first experimental vertical ionization potentials for P(N3)3 and As(N3)3 are 9.74 and 9.98 eV, with the contribution primarily from the lone pairs of the azido moiety and the arsenic atom, respectively. The results indicate the relative "isolation" of azido moieties in triazides and less stability of these highly explosive compounds in comparison to monoazides and diazides. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006) [source] Lateral Inhomogeneity in the Electronic Structure of a Conjugated Poly(3-hexylthiophene) Thin FilmADVANCED FUNCTIONAL MATERIALS, Issue 13 2010Kaname Kanai Abstract How annealing influences the morphology of a highly regioregular poly(3-hexylthiophene) (RR-P3HT) film at the substrate interface as well as the lateral inhomogeneity in the electronic structure of the film are elucidated. Whereas previous studies have reported that high-molecular-weight (MW) RR-P3HT films tend to show low crystallinity even after annealing, it is found that high-MW RR-P3HT does show high crystallinity after annealing at high temperature for a long time. Photoemission electron microscopy (PEEM), X-ray photoemission spectroscopy, and ultraviolet photoemission spectroscopy results clearly resolve a considerable lateral inhomogeneity in the morphology of RR-P3HT film, which results in a variation of the electronic structure depending on the local crystallinity. The PEEM results show how annealing facilitates crystal growth in a high-MW RR-P3HT film. [source] Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone PolarizabilityADVANCED FUNCTIONAL MATERIALS, Issue 23 2009LinJun Wang Abstract Modifying metal electrodes with self-assembled monolayers (SAMs) has promising applications in organic and molecular electronics. The two key electronic parameters are the modification of the electrode work function because of SAM adsorption and the alignment of the SAM conducting states relative to the metal Fermi level. Through a comprehensive density-functional-theory study on a series of organic thiols self-assembled on Au(111), relationships between the electronic structure of the individual molecules (especially the backbone polarizability and its response to donor/acceptor substitutions) and the properties of the corresponding SAMs are described. The molecular backbone is found to significantly impacts the level alignment; for molecules with small ionization potentials, even Fermi-level pinning is observed. Nevertheless, independent of the backbone, polar head-group substitutions have no effect on the level alignment. For the work-function modification, the larger molecular dipole moments achieved when attaching donor/acceptor substituents to more polarizable backbones are largely compensated by increased depolarization in the SAMs. The main impact of the backbone on the work-function modification thus arises from its influence on the molecular orientation on the surface. This study provides a solid theoretical basis for the fundamental understanding of SAMs and significantly advances the understanding of structure,property relationships needed for the future development of functional organic interfaces. [source] Electronic Structure and Geminate Pair Energetics at Organic,Organic Interfaces: The Case of Pentacene/C60 HeterojunctionsADVANCED FUNCTIONAL MATERIALS, Issue 23 2009Stijn Verlaak Abstract Organic semiconductors are characterized by localized states whose energies are predominantly determined by electrostatic interactions with their immediate molecular environment. As a result, the details of the energy landscape at heterojunctions between different organic semiconductors cannot simply be deduced from those of the individual semiconductors, and they have so far remained largely unexplored. Here, microelectrostatic computations are performed to clarify the nature of the electronic structure and geminate pair energetics at the pentacene/C60 interface, as archetype for an interface between a donor molecule and a fullerene electron acceptor. The size and orientation of the molecular quadrupole moments, determined by material choice, crystal orientation, and thermodynamic growth parameters of the semiconductors, dominate the interface energetics. Not only do quadrupoles produce direct electrostatic interactions with charge carriers, but, in addition, the discontinuity of the quadrupole field at the interface induces permanent interface dipoles. That discontinuity is particularly striking for an interface with C60 molecules, which by virtue of their symmetry possess no quadrupole. Consequently, at a pentacene/C60 interface, both the vacuum-level shift and geminate pair dissociation critically depend on the orientation of the pentacene ,-system relative to the adjacent C60. [source] A Joint Theoretical and Experimental Insight into the Electronic Structure of Chromophores Derived from 6H,12H -5,11-Methanodibenzo[b,f][1,5]diazocineHELVETICA CHIMICA ACTA, Issue 11 2007Vincent Lemaur Abstract We report on the synthesis and electronic spectra of the chiral, donor-acceptor (push-pull) chromophores (±)- 4 and (±)- 5 with a 6H,12H -5,11-methanodibenzo[b,f][1,5]diazocine scaffold (Scheme,1 and Fig.,2). The electronic structures of these compounds were investigated at a quantum-chemical level (Figs.,2 and 3). The chemical reactivity of 6H,12H -5,11-methanodibenzo[b,f][1,5]diazocine ((±)- 11) towards aromatic electrophilic substitution (Scheme,2 and Table) provided additional information about its electronic structure and confirmed nonnegligible delocalization of the lone pair of the bridge-head N-atoms in this heterocyclic system. [source] Complex Oxide Interfaces: Determination of Electronic Structure of Oxide,Oxide Interfaces by Photoemission Spectroscopy (Adv. Mater.ADVANCED MATERIALS, Issue 26-27 201027/2010) Precise understanding of structure , property relationships at interfaces is critical for electronic devices, particularly at the nanometer scale, and can be achieved by a synergy of high-quality growth, advanced characterization, and first principles theory (on page 2950). [source] Dramatic Influence of the Electronic Structure on the Conductivity through Open- and Closed-Shell MoleculesADVANCED MATERIALS, Issue 10-11 2009Núria Crivillers The conductivity through two self-assembled monolayers (SAMs) on gold based on the closed-and open-shell form of a polychlorotriphenylmethyl (PTM) derivative were investigated using 3D-mode conductive scanning force microscopy, and striking differences were observed, caused by their highly distinct electronic structure. [source] The Inner Shell Influence on the Electronic Structure of Double-Walled Carbon Nanotubes,ADVANCED MATERIALS, Issue 1 2008Y. Tison We present STM and STS results obtained for double-walled carbon nanotubes. In the case displayed here, the STS results exhibit the Van Hove singularities corresponding to semi conducting tubes for both the outer and the inner shell and a finite density of states at the Fermi level (EF) is observed for a DWNT. We associate this behavior to the presence of an intershell interaction. [source] Magnus' Green Salt Revisited: Impact of Platinum,Platinum Interactions on Electronic Structure and Carrier Mobilities,ADVANCED MATERIALS, Issue 15 2006E.-G. Kim Magnus' green salt is the prototype of a class of organic,inorganic hybrid semiconducting materials that combine attractive charge-transport properties and processability. By using density-functional-theory methods, the electronic structure of Magnus' green salt is investigated, in particular the nature of the interplatinum interactions (see figure). In conjunction with time-of-flight measurements of the carrier mobilities, key structure,property relationships for these materials are re-established. [source] Electronic Structure and Bonding of All Crystalline Phases in the Silica,Yttria,Silicon Nitride Phase Equilibrium DiagramJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 11 2004Wai-Yim Ching This paper reviews the structures and properties of 10 binary, ternary, and quaternary crystals within the equilibrium phase diagram of the SiO2,Y2O3,Si3N4 system. They are binary compounds SiO2, Y2O3, Si3N4; ternary compounds Si2N2O, Y2Si2O7, and YSi2O5; and quaternary crystals Y2Si3N4O3 (M-melilite), Y4Si2O7N2, (N-YAM), YSiO2N (wallastonite), and Y10(SiO4)6N2 (N-apatite, N-APT). Although the binary compounds are well-known and extensively studied, the ternary and the quaternary crystals are not. Most of the ternary and the quaternary crystals simply have been referenced as secondary phases in the processing of nitrogen ceramics. Their crystal structures are complex and not precisely determined. In the quaternary crystals, there exists O/N disorder in that the exact atomic positions of the anions cannot be uniquely determined. It is envisioned that a variety of cation,anion bonding configurations exist in these complex crystals. The electronic structure and bonding in these crystals are, therefore, of great interest and are indispensable for a fundamental understanding of structural ceramics. We have used ab initio methods to study the structure and bonding properties of these 10 crystals. For crystals with unknown or incomplete structural information, we use an accurate total energy relaxation scheme to obtain the most likely atomic positions. Based on the theoretically modeled structures, the electronic structure and bonding in these crystals are investigated and related to various local cation,anion bonding configurations. These results are presented in the form of atom-resolved partial density of states, Mulliken effective charges, and bond order values. It is shown that Y,O and Y,N bonding are not negligible and should be a part of the discussion of the overall bonding schemes in these crystals. Spectroscopic properties in the form of complex, frequency-dependent dielectric functions, X-ray absorption near-edge structure (XANES), and the electron energy-loss near-edge structure (ELNES) spectra in these crystals also are calculated and compared. These results are discussed in the context of specific bonding configurations between cations (silicon and yttrium) and anions (oxygen and nitrogen) and their implications on intergranular thin films in polycrystalline Si3N4 containing rare-earth elements. [source] ChemInform Abstract: Electronic Structure of the A8Tr11 (A: K, Rb, Cs; Tr: Ga, In, Tl) Zintl Phases: Possible Chemical Reasons Behind Their Activated versus Non-Activated ConductivityCHEMINFORM, Issue 50 2009Manuel Cobian Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Electronic Structure of Cadmium Selenogallate CdGa2Se4 as Studied Using ab initio Calculations and X-Ray Photoelectron Spectroscopy.CHEMINFORM, Issue 38 2009A. A. Lavrentyev Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Electronic Structure and Magnetic Properties of Potassium Ozonide KO3.CHEMINFORM, Issue 37 2009Miquel Llunell Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Electronic Structure and Spin Exchange Interactions in Na2V3O7: A Vanadium(IV) Oxide Nanotubular PhaseCHEMINFORM, Issue 36 2009Antonio Rodriguez-Fortea Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Ti-Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake.CHEMINFORM, Issue 34 2009Cheng-Gen Zhang Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Comparative Studies on the Phase Stability, Electronic Structure, and Topology of the Charge Density in the Li3XO4 (X: P, As, V) Lithium Orthosalt PolymorphsCHEMINFORM, Issue 31 2009Christine Frayret Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: An ab initio Theoretical Study of the Electronic Structure of UO2+ and [UO2(CO3)3]5- .CHEMINFORM, Issue 19 2009Fernando Ruiperez Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals.CHEMINFORM, Issue 16 2009Aron Walsh Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Synthesis, Magnetism and Electronic Structure of YbNi2-xFexAl8 (x = 0.91) Isolated from Al Flux.CHEMINFORM, Issue 11 2009Xiuni Wu Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Computational Chemistry of Modified [MFe3S4] and [M2Fe2S4] Clusters: Assessment of Trends in Electronic Structure and PropertiesCHEMINFORM, Issue 10 2009Kasper P. Jensen Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Electronic Structure of Germanium Monohydrides GenH, n = 1,3CHEMINFORM, Issue 7 2009G. Gopakumar Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: On the Electronic Structure and Chemical Bonding in the Tantalum Trimer ClusterCHEMINFORM, Issue 3 2009Bin Wang Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Electronic Structure of the Iron-Based Superconductor LaOFeP.CHEMINFORM, Issue 49 2008D. H. Lu Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: New Examples of Ternary Rare-Earth Metal Boride Carbides Containing Finite Boron,Carbon Chains: The Crystal and Electronic Structure of RE15B6C20 (RE: Pr, Nd).CHEMINFORM, Issue 47 2008Volodymyr Babizhetskyy Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Li2B12Si2: The First Ternary Compound in the System Li/B/Si: Synthesis, Crystal Structure, Hardness, Spectroscopic Investigations, and Electronic Structure.CHEMINFORM, Issue 46 2008Natascha Vojteer Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Electronic Structure and Chemical Bonding within MgB2 and Related Borides from First PrinciplesCHEMINFORM, Issue 36 2008Samir F. Matar Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] ChemInform Abstract: Electronic Structure of LiSiCHEMINFORM, Issue 34 2008Yoshiyuki Kubota Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] | |||||||||||||||||||||||||||||||||||||