Search results for "Crystal"

Self-assembly of 2,8,14,20-tetraisobutyl-5,11,17,23-tetrahydroxyresorc[4]arene

1999

We report herein the observation of a hexameric structure of a hydroxyresorc[4]arene in the solid state, enclosing a large interior space. This artificial molecular container is stabilized only by hydrogen bonds. The tendency to form aggregates in solution is demonstrated mainly by means of ESI-MS methods.

CCDC 2061190: Experimental Crystal Structure Determination

2021

Related Article: Lauri Happonen, J. Mikko Rautiainen, Arto Valkonen|2021|Cryst.Growth Des.|21|3409|doi:10.1021/acs.cgd.1c00183

Structural studies on filamin domain interactions

2015

Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodo­ethane – a comparative study

2022

At ambient conditions two liquids, bromo­ethane, C2H5Br (MBE, m.p. 154.6 K) and iodo­ethane, C2H5I (MIE, m.p. 162.1 K), have been crystallized under both isobaric and isochoric conditions using in situ low-temperature and high-pressure techniques. The single-crystal X-ray diffraction studies, supported by the isothermal compressibility and isobaric differential scanning calorimetry measurements, allowed the monitoring and analysis at low temperature and high pressure of the effects of externally induced changes in MBE and MIE. The monoclinic MBE and MIE crystals are found to be isostructural. They are stable, in the investigated regimes, i.e. down to 100 K/0.1 MPa and up to ∼295 K/3.7 GPa, …

Equilibrium and structural studies of complexes with a hexadentate ligand containing amide, amine and pyridyl nitrogen donors. Crystal structures of …

2002

A novel potentially hexadentate ligand, 1,8-bis(2-pyridylcarbamoyl)-3,6-diazaoctane (pyctrien) has been synthesised as its tetrahydrochloride salt; its protonation constants and the stability constants of the copper(II) and nickel(II) chelates have been determined by potentiometry. Amide group deprotonation permits the formation of [MLH−1]+ and [MLH−2] species in all cases, whereas the detection of the neutral or the protonated species depends on the nature of the metal ions. The solid complexes of copper, nickel and cobalt with the neutral and the deprotonated ligand have been synthesised and characterised by IR and UV–VIS spectroscopy. The amidic groups are coordinated through the oxygen …

Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations.

2017

We performed quantum-chemical calculations, ab initio molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM) and enhanced sampling metadynamics simulations to investigate the origin of metal specificity in isatin hydrolase from Labrenzia aggregata. The peculiar octahedral binding geometry of the Mn2+ ion in the Michaelis complex includes both the isatin substrate and the catalytic water within the first coordination shell of the cation. Our calculations show that the same arrangement of the ligands cannot be efficiently achieved in the presence of other small divalent metal cations such as Zn2+ or Cu2+ . On the contrary, bulkier alkaline-earth cations such as Mg2+ , which …

Surfactant-assisted synthesis of Cd1−xCoxS nanocluster alloys and their structural, optical and magnetic properties

2010

We report the synthesis of Co-doped CdS nanoclusters (Cd1−xCoxS) for different doping concentrations (x = 0.10, 0.20 and 0.30) and characterization of their structural, optical, and magnetic properties. The structural properties studied by X-ray diffraction revealed hexagonal-greenockite structure and a decrease of the lattice parameters (a and c) with doping, showing incorporation of Co in the lattice. The morphology of the nanoclusters was studied by scanning electron microscopy. The optical absorption studies, using diffused reflectance spectroscopy, revealed that Co doping modifies the absorption band edge. Ferromagnetic phase was observed in the magnetization measurements at room-tempe…

Cathodoluminescence and photoluminescence study of trap centers in amorphous silicon oxynitride

2002

Amorphous silicon oxynitride (a-SiO/sub x/N/sub y/) films with different compositions were prepared using low-pressure chemical vapor deposition (LPCVD) technique, The cathodoluminescence and photoluminescence of this samples were measured from the red band to the ultraviolet band to study the trap centers in silicon oxynitride. A 1.8-1.9 eV band was found and is attributed to the oxygen and nitrogen atoms with unpaired electrons whereas the 2.7 eV band is attributed to two-fold coordinated silicon atoms with two electrons. The 5.4 eV shoulder is due to the peroxy radicals and other ultraviolet bands are supposed to due due to the Si-Si bonds.

Potent affinity material for tracing acetone and related analytes based on molecular recognition by halogen bonds.

2014

Affinity materials based on halogen bonds turned out to be a powerful tool for the molecular recognition of acetone or related carbonyl compounds in the presence of ubiquitous protic molecules. The superior selectivity and sensitivity were found by the gravimetric detection of volatile organic compounds by quartz crystal microbalances.

Structural Changes of Titanium Oxide Induced by Chromium Addition as Determined by an X-Ray Diffraction Study

1995

Abstract An X-ray diffraction study has been carried out on a series of polycrystalline TiO 2 (anatase) catalysts containing Cr(III) at different atomic concentrations (0.2-5.0 at. %), prepared by a co-precipitation method. Analysis of the variation of the unit cell parameters of chromium-doped anatase with respect to pure anatase has allowed us to estimate the solubility limit for the system at around 1.4 at. %. There is no evidence for the existence of a separate crystalline chromium oxide phase. Temperature effects on the cell parameter and on the anatase-rutile transformation rate were also analyzed. An increase in temperature produced release of the chromium from the solid solution. At…