Search results for "FUNCTIONAL"
showing 10 items of 4822 documents
Factors Controlling the Energy of Nitrogen Monolayer Coverage onHigh Surface Area Catalyst Oxide Carriers
2011
Factors affecting the strength of nitrogen physisorption at monolayer coverage on different catalytic oxide carriers (e.g., ZnO, MgO, Al2O3, ZrO2, TiO2, and SiO2) have been addressed. Isotherm elaboration by the two-parameter BET equation provides C-constant values (80–200) inversely related to the polarizing power (PP) of the oxide adsorbent irrespective of the surface area exposure. The energy of monolayer formation depends on the extent of charge-delocalization characterizing the surface cation-oxygen bond, which determines the acid–base character of the oxide and strength of van der Waals interactions with adsorbate molecules. Density functional theory (DFT) calculations on MgO and TiO2…
Copper(i) complexes for sustainable light-emitting electrochemical cells
2011
Four prototype heteroleptic copper(I) complexes [Cu(bpy)(pop)][PF6] (bpy = 2,2′-bipyridine, pop = bis(2-(diphenylphosphino)phenyl)ether), [Cu(phen)(pop)][PF6] (phen = 1,10-phenanthroline), [Cu(bpy)(pdpb)][PF6] (pdpb = 1,2-bis(diphenylphosphino)benzene) and [Cu(phen)(pdpb)][PF6] are presented. The synthesis, X-ray structures, solution and solid-state photophysical studies, and the performance in light-emitting electrochemical cells (LECs) of these complexes are described. Their photophysical properties are interpreted with the help of density functional theory (DFT) calculations. The photophysical studies in solution and in the solid-state indicate that these copper(I) complexes show good lu…
Lattice Opening upon Bulk Reductive Covalent Functionalization of Black Phosphorus
2019
The chemical bulk reductive covalent functionalization of thin-layer black phosphorus (BP) using BP intercalation compounds has been developed. Through effective reductive activation, covalent functionalization of the charged BP by reaction with organic alkyl halides is achieved. Functionalization was extensively demonstrated by means of several spectroscopic techniques and DFT calculations; the products showed higher functionalization degrees than those obtained by neutral routes.
Growth, single crystal investigation, hirshfeld surface analysis, DFT studies, molecular docking, physico-chemical characterization and, in vitro, an…
2021
Abstract Interaction of the diphosphoric acid (H4P2O7) and organic ligand (3.4-dimethylaniline) with transition metal ions, cobalt (II) chloride leads to the formation of novel stable Co(II)-diphosphate cluster with empirical formula (C8H12N)2[Co(H2P2O7)2(H2O)2].2H2O. The structure of the synthesized material was confirmed by single crystal XRD at 120 K. The crystal was plate and crystallized in the triclinic P 1 ¯ space group with a = 7.5340(4) A, b = 7.5445(4) A, c = 13.6896(8) A, α = 84.215(5)°, β = 76.038(5)°, γ = 74.284(5)°, V = 726.38(7) A3 and Z = 1. Full-matrix least-squares refinement converged at R = 0.035 and Rw = 0.088 for 3636 independent observed reflectio…
Archetype Cationic Iridium Complexes and Their Use in Solid-State Light-Emitting Electrochemical Cells
2009
The archetype ionic transition-metal complexes (iTMCs) [Ir(ppy)2(bpy)][PF6] and [Ir(ppy)2(phen)][PF6], where Hppy = 2-phenylpyridine, bpy = 2,2'-bipyridine, and phen = 1,10-phenanthroline, are used as the primary active components in light-emitting electrochemical cells (LECs). Solution and solid-state photophysical properties are reported for both complexes and are interpreted with the help of density functional theory calculations. LEC devices based on these archetype complexes exhibit long turn-on times (70 and 160 h, respectively) and low external quantum efficiencies (~ 2%) when the complex is used as a pure film. The long turn-on times are attributed to the low mobility of the counter…
Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles
2017
International audience; Nanophase segregation of a bi-component thiol self-assembled monolayer is predicted using atomistic molecular dynamics simulations and experimentally confirmed. The simulations suggest the formation of domains rich in acid-terminated chains, on one hand, and of domains rich in amide-functionalized ethylene glycol oligomers, on the other hand. In particular, within the amide-ethylene glycol oligomers region, a key role is played by the formation of inter-chain hydrogen bonds. The predicted phase segregation is experimentally confirmed by the synthesis of 35 and 15 nm gold nanoparticles functionalized with several binary mixtures of ligands. An extensive study by trans…
Hard sphere fluids at a soft repulsive wall: A comparative study using Monte Carlo and density functional methods
2011
Hard-sphere fluids confined between parallel plates at a distance D apart are studied for a wide range of packing fractions including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional theory. The walls repel the hard spheres (of diameter σ) with a Weeks-Chandler-Andersen (WCA) potential V(WCA)(z) = 4ε[(σ(w)/z)(12) - (σ(w)/z)(6) + 1/4], with range σ(w) = σ/2. We vary the strength ε over a wide range and the case of simple hard walls is also treated for comparison. By the variation of ε one can change both the surface excess packing fraction and the wall-fluid (γ(wf)) and wall-crystal (γ(wc)) surface free energies. Several different methods t…
Spectroscopic and Theoretical Study of the Grafting Modes of Phosphonic Acids on ZnO Nanorods
2013
Metal oxides are versatile substrates for the design of a wide range of SAM-based organic-inorganic materials among which ZnO nanostructures modified with phosphonic SAM are promising semiconducting systems for applications in technological fields such as biosensing, photonics, and field-effect transistors (FET). Despite previous studies reported on various successful grafting approaches, issues regarding preferred anchoring modes of phosphonic acids and the role of a second reactive group (i.e., a carboxylic group) are still a matter of controversial interpretations. This paper reports on an experimental and theoretical study on the functionalization of ZnO nanorods with monofunctional alk…
Micrometer-resolution reconstruction and analysis of whole mouse brain vasculature by synchrotron-based phase-contrast tomographic microscopy
2021
AbstractNervous tissue metabolism is mainly supported by the dense thread of blood vessels which mainly provides fast supplies of oxygen and glucose. Recently, the supplying role of the brain vascular system has been examined in major neurological conditions such as the Alzheimer’s and Parkinson’s diseases. However, to date, fast and reliable methods for the fine level microstructural extraction of whole brain vascular systems are still unavailable. We present a methodological framework suitable for reconstruction of the whole mouse brain cerebral microvasculature by X-ray tomography with the unprecedented pixel size of 0.65 μm. Our measurements suggest that the resolving power of the techn…
Spectroscopic characterization of non-covalent CuPc-GO system. Experiment and theory
2019
Abstract In this study we report on UV-vis, IR and Raman studies of non-covalent copper phthalocyanine (CuPc) – flake graphene oxide (GO) complex in water and in the solid phase. Experimental results were supported by molecular modeling of structure, electronic and vibrational parameters for free CuPc and its 1 : 1 complexes with water, benzene, phenol, neutral and deprotonated benzoic acid. HOMO-LUMO gaps for these complexes were calculated and compared with data derived from the absorption edge of Q-band in the recorded UV-vis spectra for free CuPc and its adduct with GO in water. Small but non-negligible changes in position of spectral bands observed as result of CuPc interaction with GO…