Search results for "CLUSTER"

From Bowls to Capsules: Assembly of Hexanuclear Ni II Rings Tailored by Alkali Cations

2020

An anionic hexanuclear NiII metallamacrocycle with endo and exo linking sites has been employed as a building block to generate a series of capsules and bowls of nanometric size. The supramolecular arrangement of the {Ni6 } rings was tailored by the size of the alkali cations, showing the transition from {Ni6 -M2 -Ni6 } capsules (M=LiI and NaI ) to {Ni6 -M} bowls (M=KI and CsI ). The alkyl co-cations are determinant to stabilize the assemblies by means of CH⋅⋅⋅π interactions on the exo side of the metallamacrocycles. The effect on the topology of the supramolecular assemblies of the cation size, cation charge, Et3 NH+ or Me4 N+ counter cations has been analyzed. Magnetic measurements reveal…

Solid-state luminescence of Au-Cu-alkynyl complexes induced by metallophilicity-driven aggregation.

2012

A new series of homoleptic alkynyl complexes, [{Au2Cu2(C2R)4}n] (R=C3H7O (1), C6H11O (2), C9H19O (3), C13H11O (4)), were obtained from Au(SC4H8)Cl, Cu(NCMe)4PF6, and the corresponding alkyne in the presence of a base (NEt3). Complexes 1-4 aggregate upon crystallization into polymeric chains through extensive metallophilic interactions. The cluster that contains fluorenolyl functionalities, C13H9O (5), crystallizes in its molecular form as a disolvate, [Au2Cu2(C2C13H9O)4]·2THF. The substitution of weakly bound THF molecules with pyridine molecules leads to the complex [Au2Cu2(C2C13H9O)4]·2py (6), thus giving two polymorphs in the solid state. Such structural diversity is established through …

Facile laser-assisted synthesis of inorganic nanoparticles covered by a carbon shell with tunable luminescence

2015

We report a one-step strategy at ambient conditions for the production of hybrid inorganic core–carbon shell nanoparticles by means of pulsed laser ablation of inorganic targets (LiNbO3, Au, and Si) in hydrocarbon liquids such as toluene and chloroform. The core of these spherical nanoparticles consists of the target material, whereas the shells are carbon structures (multilayer graphite-type carbon and amorphous carbon), which are formed due to the thermal decomposition of the organic liquid in contact with hot inorganic nanoparticles ejected from the bulk target. These carbon shells emit photoluminescence in the blue-green spectral region and the obtained luminescence, in which the lumine…

Vibrational relaxation of matrix-isolated carboxylic acid dimers and monomers.

2009

Femtosecond mid-IR transient absorption spectroscopy was used to probe the vibrational dynamics of formic acid and acetic acid isolated in solid argon following excitation of the fundamental transition of the carbonyl stretching mode. Carboxylic acids form extremely stable H-bonded dimers, hindering the study of the monomeric species at equilibrium conditions. The low-temperature rare-gas matrix isolation technique allows for a unique control over aggregation enabling the study of the monomer vibrational dynamics, as well as the dynamics of two distinct dimer structures (cyclic and open chain). This study provides insight into the role of the methyl rotor and hydrogen bonding in the vibrati…

Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface

2013

Abstract The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree–Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate…

Effect of the solvent quality on the structural rearrangement of spherical brushes: coarse-grained models

2012

A coarse-grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various polymer lengths, grafting densities, and nanoparticle sizes by molecular dynamics simulations, considering variable solvent quality in the framework of an implicit solvent treatment. Below the theta point, the tuning of the temperature strongly influences the coverage of the nanoparticle surface by collapsed single chains or clusters of several chains. The shape and size of the aggregates depend on the number of monomers and surface density of the polymers. Specifically we analyzed the effect of the solvent quality on the density profiles and radius of gyration of the single …

Charge Transfer Salts Based on Polyoxometalates and Seleno-Substituted Organic Donors. Synthesis, Structure, and Magnetic Properties of (BEST)3H[PMo1…

1998

Electrochemical oxidation of the tetrathiafulvalene (TTF) type organic donor bis(ethylenediseleno)tetrathiafulvalene (BEST) in the presence of the Keggin polyoxometalate [PMo12O40]3- affords the radical salt formulated as (BEST)3H[PMo12O40] (crystal data:  triclinic, space group P1 with a = 13.056(1) A, b = 13.957(1) A, c = 22.302(3) A, α = 97.019(9)°, β = 94.17(1)°, γ = 95.847(9)°, and Z = 2). This is the first salt of a selenium-containing donor with a polyoxometalate cluster. The structure of this organic/inorganic hybrid consists of layers of the organic donors that alternate with polyoxometalate layers in the c direction. The organic molecules, which are completely ionized, form two ty…

The first radical salt of the polyoxometalate cluster [P2W18O62]6⊖with bis(ethylenedithio)tetrathiafulvalene (ET): ET11[P2W18O62] · 3H2O

1996

Investigating self-assembly and metal nanoclusters in aqueous di-block copolymers solutions

2002

Self-assembling properties of di-block copolymers/ surfactant hybrids in aqueous solution can be exploited to obtain metal nanoparticles stable dispersion. Results will be presented here for polystyrene-block-poly(ethylene oxide) solutions. A SANS structural investigation has been performed over different molecular weights of both hydrophilic and hydrophobic block, by varying temperature and concentration of the copolymer. A SAXS characterization of micellar systems containing Pt nanoparticles is reported.

A coupled cluster calculation of the spectrum of urea

2001

Several coupled cluster methods have been used to compute the vertical excitation energies and oscillator strengths of the lowest singlet states of urea. Except for one excitation, the results are in good agreement with experiment, but previously non-detected transitions have been found.