Search results for "stacking"
showing 10 items of 215 documents
Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak C–H⋯O and C–H⋯π interactions in the liquid state
2020
Abstract High resolution, total neutron and X-ray scattering data have been used in synergy with Molecular Dynamics simulations to access atomistic scale insight into the structure of anisole and 2,3,5-trimethylanisole, two aromatic compounds bearing an electron-donating methoxy group. A detailed description is provided for the main interactions occurring in these systems, including π-π stacking and weak hydrogen bonding correlations: C H⋯O and C H⋯π. The existence of preferential orientations of the first shell coordinating molecules and the specific nature of the interactions involving the π cloud and the polar methoxy group have been reported and discussed.
Ab initio structure determination and quantitative disorder analysis on nanoparticles by electron diffraction tomography.
2017
Nanoscaled porous materials such as zeolites have attracted substantial attention in industry due to their catalytic activity, and their performance in sorption and separation processes. In order to understand the properties of such materials, current research focuses increasingly on the determination of structural features beyond the averaged crystal structure. Small particle sizes, various types of disorder and intergrown structures render the description of structures at atomic level by standard crystallographic methods difficult. This paper reports the characterization of a strongly disordered zeolite structure, using a combination of electron exit-wave reconstruction, automated diffrac…
Stacking as a key property for creating nanoparticles with tunable shape: The case of squalenoyl-doxorubicin
2019
The development of elongated nanoparticles for drug delivery is of growing interest in recent years, due to longer blood circulation and improved efficacy compared to spherical counterparts. Squalenoyl-doxorubicin (SQ-Dox) conjugate was previously shown to form elongated nanoparticles with improved therapeutic efficacy and decreased toxicity compared to free doxorubicin. By using experimental and computational techniques, we demonstrate here that the specific physical properties of SQ-Dox, which include stacking and electrostatic interactions of doxorubicin as well as hydrophobic interactions of squalene, are involved in the formation of nanoassemblies with diverse elongated structures. We …
MgO surface microstructure and crystalline coherence of Co/Pt superlattices
1998
We report the growth of Co/Pt(111) superlattices sputtered onto MgO(111) substrates of different surface quality. Long-range structural coherence in the Pt-seed layers and the superlattices could only be obtained on specially re-polished substrates. In seed layers and superlattices grown on miscut re-polished substrates suppression of abc versus acb stacking was observed.
Supramolecular Order of Solution-Processed Perylenediimide Thin Films
2011
N,N ′ -1 H ,1 H -perfl uorobutyl dicyanoperylenecarboxydiimide (PDIF-CN 2 ), a soluble and air stable n-type molecule, undergoes signifi cant reorganization upon thermal annealing after solution deposition on several substrates with different surface energies. Interestingly, this system exhibits an exceptional edge-on orientation regardless of the substrate chemistry. This preferential orientation is rationalized in terms of strong intermolecular interactions between the PDIF-CN 2 molecules. The presence of a pronounced π– π stacking is confi rmed by combining near-edge X-ray absorption fi ne structure spectroscopy (NEXAFS), dynamic scanning force microscopy (SFM) and surface energy measure…
Conformationally rigid molecular and polymeric naphthalene-diimides containing C6H6N2 constitutional isomers
2021
Organic thin films based on naphthalenediimides (NDIs) bearing alkyl substituents have shown interesting properties for application in OLEDs, thermoelectrics, solar cells, sensors and organic electronics. However, the polymorphic versatility attributed to the flexibility of alkyl chains remains a challenging issue, with detrimental implications on the performances. Aryl analogues containing C6H6N2 constitutional isomers are herein investigated as one of the possible way-out strategies. The synthesis of molecular and polymeric species is described, starting from naphthaleneteracarboxyldianhydride with isomeric aromatic amines and hydrazine. The materials are fully characterized by spectrosco…
The effect of alkaline treatment on mechanical properties of kenaf fibers and their epoxy composites
2015
Abstract In this work, kenaf fibers were pre-treated in a NaOH solution (6% in weight) at room temperature for two different periods (48 and 144 h). The chemical treatment of kenaf fibers for 48 h allowed to clean their surface removing each impurity whereas 144 h of immersion time had detrimental effect on the fibers surface and, consequently, on their mechanical properties. Untreated and NaOH treated kenaf fibers (i.e. for 48 h) were also used as reinforcing agent of epoxy resin composites. The effect of the stacking sequence (i.e. using unidirectional long fibers or randomly oriented short fibers) and the chemical treatment on the static mechanical properties was evaluated showing that t…
Superior Electrocatalytic Activity of MoS2-Graphene as Superlattice
2020
[EN] Evidence by selected area diffraction patterns shows the successful preparation of large area (cm x cm) MoS2/graphene heterojunctions in coincidence of the MoS2 and graphene hexagons (superlattice). The electrodes of MoS2/graphene in superlattice configuration show improved catalytic activity for H-2 and O-2 evolution with smaller overpotential of +0.34 V for the overall water splitting when compared with analogous MoS2/graphene heterojunction with random stacking.
Crossed 2D versus Slipped 1D π-Stacking in Polymorphs of Crystalline Organic Thin Films
2019
Polymorphs of organic semiconductors are of great interest as they shed light to structure-property relationships. The full X-ray thin film structure analysis of two polymorphs (B, G) of an important n-type semiconducting dicyano-distyrylbenzene based small molecule (CN-TFPA) is reported. Drastically different structures of the monotropic phases are revealed, that is an uncommon 2D crossed π-stacked arrangement for the B-phase versus a 1D slipped π-stack for G. Both phases exhibit a layered structure in the (100) plane with high structural integrity, driven by the hydrophobic contacts of the terminal CF3 groups; as (100) coincides with the film surface, this allows for exfoliation by scotch…
cis-Dichloridobis(2-isocyanophenyl 4-methoxybenzoate)palladium(II) chloroform monosolvate
2012
In the title compound, [PdCl2(C15H11NO3)2]·CHCl3, the PdII atom adopts a slightly distorted square-planar coordination geometry composed of two Cl atoms in cis positions and two C atoms from isocyanophenyl ligands. The molecular conformation is stabilized by π–π stacking interactions [shortest centroid–centroid distance = 3.600 (1) Å] between substituted benzene rings of different ligands. The crystal packing is characterized by C—H...O and C—H...Cl interactions involving the chloroform solvent molecules.