Search results for "FUNCTIONAL"

POSS-Al-porphyrin-imidazolium cross-linked network as catalytic bifunctional platform for the conversion of CO2 with epoxides

2023

Two heterogeneous catalysts were prepared with the aim of following the promising path of CO2 fixation into epoxides. The synthetic procedure involves a radical copolymerization of an octavinylsilsesquioxane as inorganic core building block and tetrastyrylporphyrin aluminum chloride monomer (TSP-AlCl) in presence (POSS-TSP-AlCl-imiBr) or in absence (POSS-TSP-AlCl) of a bis-vinylimidazolium bromide salt (bis-imiBr), in order to investigate if the bifunctional heterogeneous material can display better catalytic performance than the separate species. All the solids were fully characterized and tested in the synthesis of cyclic carbonates starting from CO2 and several epoxides. The synergic coo…

Copper-Assisted Hemiacetal Synthesis: A Cu II Chain Obtained by a One-Step in situ Reaction of Picolinaldehyde

2014

International audience; The 1D polymer complex [Cu2(L)2(SCN)2]n (1 ) has been synthesised in a one‐step in situ reaction of picolinaldehyde with sodium thiocyanate. The complex 1 was characterised by FTIR spectroscopy, UV/Vis spectrophotometry and elemental analysis. The crystal structure of complex 1 shows that chains of dimer complexes are formed with tetra‐ and pentacoordinate copper centres alternately linked by one thiocyanato and two alkoxido bridges. Variable‐temperature magnetic measurements showed a strong antiferromagnetic interaction between the copper centres within the dimer mediated by the two alkoxido bridges with a J value of –374 cm–1, which is in agreement with the DFT‐cal…

Pyrazolium- and 1,2-Cyclopentadiene-Based Ligands as σ-Donors: a Theoretical Study of Electronic Structure and Bonding

2012

A high-level theoretical investigation of 1,2-cyclopentadiene (4) was performed using density functional theory and wave function methods. The results reveal that, in contrast to earlier assumptions, the ground state of this ephemeral “allene” is carbene-like with a small diradical component. Furthermore, the electronic structure and chemistry of 4 are found to parallel that of 1,2,4,6-cycloheptatetraene: both molecules possess a low-lying excited singlet state with a closed-shell carbenic structure, enabling rich coordination chemistry. Energy decomposition analyses conducted for currently unknown metal complexes of 4 as well as those involving stable carbenes based on the pyrazolium frame…

Synthesis of oxaspiranic compounds through [3 + 2] annulation of cyclopropenones and donor–acceptor cyclopropanes.

2014

The Sc(OTf)3-catalyzed [3 + 2]-annulation reaction between cyclopropenones and donor–acceptor cyclopropanes is described. The process leads directly to the formation of 4-oxaspiro[2.4]hept-1-ene derivatives in good to excellent reaction yields. Density functional theory calculations suggest that the [3 + 2]-annulation pathway is strongly preferred over the possible [3 + 3]-process.

Contribution of Molecular Structure to Self-Assembling and Biological Properties of Bifunctional Lipid-Like 4-(N-Alkylpyridinium)-1,4-Dihydropyridines

2019

The design of nanoparticle delivery materials possessing biological activities is an attractive strategy for the development of various therapies. In this study, 11 cationic amphiphilic 4-(N-alkylpyridinium)-1,4-dihydropyridine (1,4-DHP) derivatives differing in alkyl chain length and propargyl moiety/ties number and position were selected for the study of their self-assembling properties, evaluation of their cytotoxicity in vitro and toxicity on microorganisms, and the characterisation of their interaction with phospholipids. These lipid-like 1,4-DHPs have been earlier proposed as promising nanocarriers for DNA delivery. We have revealed that the mean diameter of freshly prepared nanoparti…

Bilayer biodegradable films prepared by co-extrusion film blowing: Mechanical performance, release kinetics of an antimicrobial agent and hydrolytic …

2020

Abstract Bilayer biodegradable, eco-friendly films were prepared by co-extrusion film blowing, coupling polylactic acid (PLA) and Bio-flex ® (BIO). Furthermore, in the PLA layer, carvacrol (CRV) was added as a natural antimicrobial additive, whereas a nanoclay (D72T) was integrated to protect CRV from volatilization and to modulate release. The materials were analyzed by morphological, chemical-physical, mechanical testing. Furthermore, CRV release and degradation tests were performed. The results pointed out that coupling the two matrices allows gathering the stiffness of PLA with the ductility of BIO. Furthermore, the interlayer adhesion is promoted by CRV. D72T exerts a key-role in avoid…

The synthesis of fluorinated heteroaromatic compounds. Part 2. Five-membered rings with two heteroatoms. A review

2007

Translational dynamics effects on the non-local correlations between two atoms

2005

A pair of atoms interacting successively with the field of the same cavity and exchanging a single photon, leave the cavity in an entangled state of Einstein-Podolsky-Rosen (EPR) type (see, for example, [S.J.D. Phoenix, and S.M. Barnett, J. Mod. Opt. \textbf{40} (1993) 979]). By implementing the model with the translational degrees of freedom, we show in this letter that the entanglement with the translational atomic variables can lead, under appropriate conditions, towards the separability of the internal variables of the two atoms. This implies that the translational dynamics can lead, in some cases, to difficulties in observing the Bell's inequality violation for massive particles.

Monolayer Formation of Molybdenum Carbonyl on Cu(111) Revealed by Scanning Tunneling Microscopy and Density Functional Theory

2012

International audience; Molybdenum carbonyl Mo(CO)(6) was adsorbed on the Cu(111) surface at 160 K in the monolayer coverage range and studied by scanning tunneling microscopy. A well-ordered monolayer of hexacarbonyl molecules was observed experimentally for the first time. The monolayer has a hexagonal structure compatible with a (root 7 x root 7)R19 superlattice on the copper (111) plane. The arrangement and orientation of the molecules on the surface were determined by density functional theory calculations, including van der Waals interactions. The comparison of adsorption and cohesive energies reveals that the molecule-substrate interaction is stronger than the intermolecular one, whi…

A functional variant of the serotonin transporter gene (SLC6A4) moderates impulsive choice in attention-deficit/hyperactivity disorder boys and sibli…

2011

Item does not contain fulltext BACKGROUND: Impulsive drive for immediate reward (IDIR) and delay aversion are dissociable elements of the preference for immediate over delayed rewards seen in attention-deficit/hyperactivity disorder (ADHD). We hypothesized that IDIR would be associated with dopamine regulating genes and delay aversion would be associated with serotonin-regulating genes. METHODS: Impulsive drive for immediate reward and delay aversion were measured in 459 male children and adolescents (328 ADHD and 131 unaffected siblings) with a laboratory choice task. The sample was genotyped for the 5HTT (SLC6A4) promoter serotonin-transporter-linked polymorphic region polymorphism and a …