Search results for "CERAMICS"
showing 10 items of 1599 documents
The inherent structural instability: concentration-dependent transformation of pyrogallarene to pyrogallarene lactones.
2011
Pyrogallarene shows concentration-dependent instability in dilute solutions resulting in elimination of two ketene molecules and formation of pyrogallarene lactones. This unexpected phenomenon, which is not observed with resorcinarenes, highlights the significance of the four hydroxyl groups at 2-position for the molecular characteristics of pyrogallarenes.
Rational linkage of magnetic molecules using click chemistry
2015
Established CuAAC click reactions are used for the first time to assemble magnetic molecules to an extended molecular arrangement. This novel synthetic approach is expected to be a general approach to link SMMs as an important precondition to realize quantum computing.
Tetrathiafulvalene-based molecular nanowires.
2008
A new molecular wire suitably functionalized with sulfur atoms at terminal positions and endowed with a central redox active TTF unit has been synthesized and inserted within two atomic-sized Au electrodes; electrical transport measurements have been performed in STM and MCBJ set-ups in a liquid environment and reveal conductance values around 10(-2) G0 for a single molecule.
Steering molecular island morphology on an insulator surface by exploiting sequential deposition
2011
Depending on the deposition order in coadsorption of C(60) and SubPc molecules on CaF(2) (111), distinctly different island morphologies can be obtained. We demonstrate that non-equilibrium processes can play a significant role in molecular structure formation and constitute a new route for complex molecular patterning of an insulating surface.
Rotational spectrum and equilibrium structure of silanethione, H2SiS
2008
Unsubstituted silanethione, H(2)Si=S, has been characterized experimentally for the first time by means of rotational spectroscopy; the equilibrium structure of this fundamental molecule has been evaluated through a combination of experimental data from a total of ten isotopologues and results of high-level coupled-cluster calculations.
Structure and stability of hexadentate complexes of ligands based on AAZTA for efficient PET labelling with gallium-68
2012
Pre-organised tricarboxylate ligands based on 6-amino-perhydro-1,4-diazepine bind (68)Ga rapidly and selectively in acetate buffer at pH 4 to 7, forming kinetically stable complexes suitable for use in PET imaging.
Relatively strong intramolecular antiferromagnetic coupling in a neutral Cr(III)2Nb(V)2 heterobimetallic molecular square.
2015
A relatively large antiferromagnetic interaction between the two chromium(III) ions from the molecular square [{Cr(dmso)4}2{Nb(μ-O)2(C2O4)2}2] () (J = -12.0 cm(-1)) is mediated by the diamagnetic oxo-Nb(V)-oxo pathway, its nature and magnitude being substantiated by DFT type theoretical calculations.
Light-emitting electrochemical cells based on a supramolecularly-caged phenanthroline-based iridium complex.
2011
The complex [Ir(ppy)(2)(pphen)][PF(6)] (Hppy = 2-phenylpyridine, pphen = 2-phenyl-1,10-phenanthroline) has been prepared and evaluated as an electroluminescent component for light-emitting electrochemical cells (LECs). Like in analogous LECs using bpy-based iridium(III) complexes a significant enhancement of the device stability is observed.
Negative thermal expansion of quartz glass at low temperatures: An ab initio simulation study
2017
Abstract Using a mixed classical Molecular dynamics (MD)/ab initio simulation scheme combined with a quasi-harmonic approximation, we calculate the linear thermal expansion coefficient αL(T) in vitreous silica glasses. The systems are first cooled down by classical MD simulations. Then they are structurally relaxed by ab initio DFT calculations. The vibrational properties are calculated employing the frozen phonon method, and these results are finally used to calculate the Helmholtz free energy as a function of volume. In agreement with experiments, our simulations predict that αL(T) is negative at low temperatures up to T ≈ 150 K. In this low-temperature regime, the simulation results are …
Second harmonic generation in SiO2 sol-gel films functionalized with Ethyl-[4-(4-nitro-phenylazo)-phenyl]-(2-oxiranylmethoxy-ethyl)-amine (ENPMA) mol…
2010
Abstract High concentrations of Ethyl-[4-(4-nitro-phenylazo)-phenyl]-(2-oxiranylmethoxy-ethyl)-amine (ENPMA) chromophores were linked covalently to two different kinds of SiO 2 matrices prepared by the sol–gel method. The matrices differed in their reticulation level, determined by the organometallic precursor used during the synthesis. The materials were deposited as films by spin-coating. The chromophores in the films were oriented in a non-centrosymmetric way by a modified Corona poling set-up, and the nonresonant second order non-linear optical coefficient d 33 (0) of the films was determined by means of the Maker fringe technique. It was found that there is an optimum concentration of …