Search results for "chemical science"
showing 10 items of 9771 documents
Evolution of microstructure and related optical properties of ZnO grown by atomic layer deposition.
2013
A study of transmittance and photoluminescence spectra on the growth of oxygen-rich ultra-thin ZnO films prepared by atomic layer deposition is reported. The structural transition from an amorphous to a polycrystalline state is observed upon increasing the thickness. The unusual behavior of the energy gap with thickness reflected by optical properties is attributed to the improvement of the crystalline structure resulting from a decreasing concentration of point defects at the growth of grains. The spectra of UV and visible photoluminescence emissions correspond to transitions near the band-edge and defect-related transitions. Additional emissions were observed from band-tail states near th…
Optical and structural properties of Al 2 O 3 /ZnO nanolaminates deposited by ALD method
2014
International audience; We report on the investigation of optical and structural properties of Al2O3/ZnO nanolaminates. The nanolaminates were deposited on Si and glass substrates by Atomic layer deposition method. Structural properties of nanolaminates were studied by SEM, GIXRD, and AFM. Optical characterization was performed by transmittance and photoluminescence spectroscopy. Complex analysis of monolayer properties was done by ellipsometry. Optical constants for Al2O3 and ZnO monolayer were calculated.
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters
2017
In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29-xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters that have direct bon…
4,4'-[Thiophene-2,5-diylbis(ethyne-2,1-diyl)]dibenzonitrile
2008
In the solid state, the title compound, C(22)H(10)N(2)S, forms centrosymmetric dimers by pairs of non-classical C-H⋯S hydrogen bonds linking approximately coplanar mol-ecules. The benzene ring involved in this inter-action makes a dihedral angle of only 7.21 (16)° with the thio-phene ring, while the other benzene ring is twisted somewhat out of the plane, with a dihedral angle of 39.58 (9)°. The hydrogen-bonded dimers stack on top of each other with an inter-planar spacing of 3.44 Å. C-H⋯N hydrogen bonds link together stacks that run in approximately perpendicular directions. Each mol-ecule thus inter-acts with 12 adjacent mol-ecules, five of them approaching closer than the sum of the van …
New charge transfer salts of two organic π-donors of the tetrathiafulvalene type with the paramagnetic [Cr(NCS)6]3- anion
2003
cited By 9; International audience; The electrochemical combination of the paramagnetic anion [Cr(NCS)6]3- with the organic π-donors bis(ethylenedithio)tetrathiafulvalene (ET) and 4,5-bis(2-hydroxyethylthio) -4′,5′-ethylenedithiotetrathiafulvalene (DHET-EDTTTF) leads to two new radical cation salts, namely (ET)4 [Cr(NCS 6]·PhCN 1 and (DHET-EDTTTF)2 (NEt4)[Cr(NCS)6] 2. Both have been characterized by X-ray crystallography, magnetic and resistivity measurements. The structure of 1 consists of alternating inorganic layers generated by the anions and organic layers in which the PhCN molecules are inserted; the organic sub-lattice is built up from four different ET units, three of them with a ch…
Benson group additivity values of phosphines and phosphine oxides: Fast and accurate computational thermochemistry of organophosphorus species
2018
Composite quantum chemical methods W1X-1 and CBS-QB3 are used to calculate the gas phase standard enthalpy of formation, entropy, and heat capacity of 38 phosphines and phosphine oxides for which reliable experimental thermochemical information is limited or simply nonexistent. For alkyl phosphines and phosphine oxides, the W1X-1, and CBS-QB3 results are mutually consistent and in excellent agreement with available G3X values and empirical data. In the case of aryl-substituted species, different computational methods show more variation, with G3X enthalpies being furthest from experimental values. The calculated thermochemical data are subsequently used to determine Benson group additivity …
Direct P-functionalization of azobenzene by a cationic phosphidozirconocene complex.
2016
International audience; We report that the cationic phosphidozirconocene complex [(eta(5)-C5H5)(2)Zr(PCy2)][CH3B(C6F5)(3)] (II) reacts with azobenzene, resulting in the expedient formation of Zr complex (2) bound to a tridentate PNN ligand. This reaction proceeds by a mechanism of cooperative nucleophilic substitution of hydrogen. The intermediate sigma(H) adduct (1) has been characterized by NMR spectroscopy.
An efficient method for selective oxidation of (oxime)Pt(II) to (oxime)Pt(IV) species using N,N-dichlorotosylamide
2016
The oxidation of (oxime)PtII species using the electrophilic chlorine-based oxidant N,N-dichlorotosylamide (4-CH3C6H4SO2NCl2) was studied. The reactions of trans-[PtCl2(oxime)2] (where oxime = acetoxime, cyclopentanone oxime, or acetaldoxime) with this oxidant led to trans-[PtCl4(oxime)2] products. The oxidation of trans-[Pt(o-OC6H4CH = NOH)2] at room temperature gave trans-[PtCl2(o-OC6H4CH = NOH)2], whereas the same reaction upon heating was accompanied by electrophilic substitution of the benzene rings. peerReviewed
1,1prime-Binaphthyl-2-methylpyridinium-based peroxophosphotungstate salts: synthesis, characterization, and their use as oxidation catalysts
2009
A series of 1,1′-binaphthyl-2-methylammonium and pyridinium salts 6, 7, and 8 was synthesized through the coupling reaction of 2-(bromomethyl)-1,1′-binaphthalene (5) with the dendritic tetraallyl pyridinedicarbinol dendron 2 as well as triethylamine and 4-tert-butylpyridine. Tetraallyl pyridinedicarbinol dendron 2 was prepared by allylation of commercially available diethyl pyridine-3,5-dicarboxylate (1). The allylation of 2 with allyltrimethylsilane in the presence of boron trifluoride was unsuccessful, as tetraallyl pyridinedicarbinol trifluoroboron adduct 3 was obtained instead of expected hexaallylpyridine compound 4. The catalytic hydrogenation of allyl groups of the ammonium salt of 2…
DFT Prediction of Enhanced Reducibility of Monoclinic Zirconia upon Rhodium Deposition.
2018
Oxides are an important class of materials and are widely used, for example, as supports in heterogeneous catalysis. In a number of industrial catalytic processes, oxide supports actively participate in chemical transformations by releasing lattice oxygen anions. While this is intuitively understood for reducible oxides, the reducibility of irreducible oxides may be modified via nanoengineering or upon inclusion of foreign species. Our calculations predict that the ability of irreducible monoclinic zirconia to release oxygen improves substantially upon deposition of rhodium. Through a comprehensive screening of Rh/ZrO2 with different size of the rhodium species, we find that a Rh adatom and…