Search results for "CRYSTAL"
showing 10 items of 22886 documents
Substituent Effects on the [N-I-N](+) Halogen Bond
2016
We have investigated the influence of electron density on the three-center [N-I-N](+) halogen bond. A series of [bis(pyri din e) io dine](+) and [1,2-bis ( (pyridin e-2-71 ethynyl)b e nze n e)io dine](+) BF4- complexes substituted with electron withdrawing and donating functionalities in the para-position of their pyridine nitrogen were synthesized and studied by spectroscopic and computational methods. The systematic change of electron density of the pyridine nitrogens upon alteration of the para-substituent (NO2, CF3, H, F, Me, OMe, NMe2) was confirmed by N-15 NMR and by computation of the natural atomic population and the pi electron population of the nitrogen atoms. Formation of the [N-…
Hexagonal nanosheets from the exfoliation of Ni2+-Fe3+ LDHs: a route towards layered multifunctional materials
2010
Here we report the synthesis of a crystalline micrometric-sized hexagonal-shaped Ni2+-Fe3+ LDH by following a modified homogeneous precipitation method. The exfoliation of the material in formamide leads to stable suspensions of hexagonal nanometric sheets, which have been extensively characterized. Our data confirm that the intrinsic properties of the bulk material are retained by these segregated nanosheets, thus opening the door for their use in the development of layered multifunctional materials.
Graphitically encapsulated cobalt nanocrystal assemblies
2010
Graphitically encapsulated cobalt nanocrystal assemblies are chemically prepared by one-pot reaction at380 degrees C followed by a reversed etching process to produce porous graphitic structure for revealing their self-assembling nature.
(Z)-1-Chloro-1-[2-(2-nitrophenyl)hydrazinylidene]propan-2-one
2012
The title molecule, C9H8ClN3O3, lies on a mirror plane. Intramolecular N—H...O and N—H...Cl hydrogen bonds occur. One of the nitro O atoms is disordered (site occupancy ratio = 0.40:0.10).
Combined NC-AFM and DFT study of the adsorption geometry of trimesic acid on rutile TiO2(110)
2010
The adsorption behavior of trimesic acid (TMA) on rutile TiO(2)(110) is studied by means of non-contact atomic force microscopy (NC-AFM) and density-functional theory (DFT). Upon low-coverage adsorption at room temperature, NC-AFM imaging reveals individual molecules, centered above the surface titanium rows. Based on the NC-AFM results alone it is difficult to deduce whether the molecules are lying flat or standing upright on the surface. To elucidate the detailed adsorption geometry, we perform DFT calculations, considering a large number of different adsorption positions. Our DFT calculations suggest that single TMA molecules adsorb with the benzene ring parallel to the surface plane. In…
Cocrystal trimorphism as a consequence of the orthogonality of halogen- and hydrogen-bonds synthons.
2019
True trimorphic cocrystals, i.e. multi-component molecular crystals of identical composition that exhibit three polymorphic structures, are exceedingly rare and so far no halogen-bonded cocrystal system has been reported to exhibit trimorphism. Here we describe a unique example of a trimorphic cocrystal exhibiting both hydrogen and halogen bonds in which the differences between polymorphs reveal their orthogonality, evident by the apparently independent variation of well-defined hydrogen- and halogen-bonded motifs. peerReviewed
The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
2014
An enrichment ratio is derived from the decomposition of the crystal contact surface between pairs of interacting chemical species. The propensity of different contact types to form is investigated.
Creation of glass-characteristic point defects in crystalline SiO2 by 2.5 MeV electrons and by fast neutrons
2019
The support from M -ERANET project “MyND” is acknowledged. K.K. was partially supported by the Collaborative Research Project of Laboratory for Materials and Structures, Tokyo Institute of Technology . Visiting researcher support from Ecole Polytechnique, Palaiseau is appreciated. Mr. Olivier Cavani is thanked for the expert help with irradiations.
Domain formation in monolayers
1995
For phospholipids at the air/water interface we demonstrate that molecular chirality in some, but not in all, cases influences the domain shapes. In other cases chirality in the head group region can cause a chiral structure considering the tail arrangement. This indicates head group ordering. Minute changes of the molecular structure may change domain morphology from circular to dendritic. This can be related to slight changes of the lattice structure. In case of a dendritic domain the chains are more tilted, the deviation from hexagonal symmetry is more pronounced, and hence the lattice anisotropy is larger. This can be understood also in view of recent simulations considering diffusion-l…
Synthesis, Characterization, and Cu(2+) Coordination Studies of a 3-Hydroxy-4-pyridinone Aza Scorpiand Derivative.
2016
The synthesis, acid-base behavior, and Cu(2+) coordination chemistry of a new ligand (L1) consisting of an azamacrocyclic core appended with a lateral chain containing a 3-hydroxy-2-methyl-4(1H)-pyridinone group have been studied by potentiometry, cyclic voltammetry, and NMR and UV-vis spectroscopy. UV-vis and NMR studies showed that phenolate group was protonated at the highest pH values [log K = 9.72(1)]. Potentiometric studies point out the formation of Cu(2+) complexes of 1:2, 2:2, 4:3, 1:1, and 2:1 Cu(2+)/L1 stoichiometries. UV-vis analysis and electrochemical studies evidence the implication of the pyridinone moieties in the metal coordination of the 1:2 Cu(2+)/L1 complexes. L1 shows …