Search results for "Crystal"
showing 10 items of 22886 documents
Copper( ii ) complexes with phosphorylated 1,10-phenanthrolines: from molecules to infinite supramolecular arrays
2016
International audience; The reaction of phosphorylated 1,10-phenanthrolines 3-Pphen, 3,8-Pphen and 4,7-Pphen (3-Pphen = 3-diethoxyphosphorylphenanthroline, 3,8-Pphen = 3,8-bis(diethoxyphosphoryl) phenanthroline, 4,7-Pphen = 4,7-bis(diethoxyphosphoryl) phenanthroline) and hydrated copper(II) nitrate in a 1 : 1 ratio leads to the formation of supramolecular architectures. In the 1D coordination polymer [Cu(3-Pphen)(NO3)(2)](n) (2) the copper atom is coordinated to only one phenanthroline ligand and the coordination sphere is completed by two oxygen atoms of nitrate anions and the oxygen atom of the phosphoryl group from the neighbouring phenanthroline ligand. Complex Cu(3,8-Pphen)(NO3)(2) (3)…
Interplay between spin transition and gas sorption in compartmentalized coordination polymers
2019
El trabajo descrito en esta tesis se enmarca dentro de los polímeros de coordinación compartimentalizados. Los polímeros de coordinación son materiales híbridos orgánicos-inorgánicos formados por un metal rodeado por unos ligandos orgánicos unidos mediante enlace de coordinación y se pueden obtener estructuras que se extienden en una, dos o tres direcciones del espacio. Las infinitas posibilidades que existen debido a la gran variedad de metales disponibles y especialmente, a la posibilidad de sintetizar múltiples ligandos orgánicos permite diseñar químicamente materiales con propiedades “a la carta”, además de la posibilidad de presentar multifuncionalidad, esto es, la combinación de diver…
Gallium(III) and Indium(III) Complexes with meso-Monophosphorylated Porphyrins: Synthesis and Structure. A First Example of Dimers Formed by the Self…
2017
International audience; The synthesis and structural characterization, both in solution by means of H-1 and P-31 NMR and UV-vis spectroscopies and in the solid state by X-ray diffraction on single crystal, of a series of gallium(III) and indium(III) meso-mono(diethoxyphosphoryl)porphyrins bearing different peripheral substituents as well as the corresponding monoesters and phosphonic acids are reported. This work describes the first example of the X-ray structure of a self-assembled dimer formed via strong binding between the oxygen atom of the phosphonate substituent and the gallium(III) cations of adjacent porphyrin molecules [Ga-O = 1.9708(13) angstrom].
Reactivity of bis(cyclohexylammonium) 4-nitrophenylphosphate with SnMe3 Cl. X-ray structure of 4-NO2 C6 H4 PO4(SnMe3)2·H2 O
2014
The reaction of bis(cyclohexylammonium) 4-nitrophenylphosphate with Me3 SnCl (1:2) under reflux in ethanol yielded the title compound 4-NO2 C6 H4 PO4(SnMe3)2H2 O (1). The X-ray crystallographic analysis achieved on single crystals obtained by slow evaporation at room temperature revealed the formation of an unexpected supramolecular coordination network. The elementary building block can be viewed as two Me3 Sn moieties linked by a bridging 4-nitrophenylphosphate ligand. The two tin atoms are five-coordinated and describe a trans-Me3 SnO2 geometry in a trigonal bipyramidal arrangement. However, the Sn atoms are distinct, exhibiting two different environments. Thus, one is linked to two axia…
Crystal growth of functional materials by using CSVS and MOCVD:The AIIMnBVI and II-oxides case
2021
En esta tesis se presenta un estudio en profundidad del crecimiento cristalino y la caracterización de algunos materiales funcionales de la familia II-VI. Las propiedades estructurales, morfológicas, ópticas y eléctricas estudiadas se han correlacionado con la metodología y condiciones de crecimiento cristalino utilizadas. Entre la variedad de materiales II-VI, se han elegido 2 familias de semiconductores debido a sus propiedades singulares. El primero incluye los óxidos del grupo II, con elementos como el Zinc y el Cadmio, con una alta transparencia en el rango óptico visible. Estos compuestos se pueden usar en diversas aplicaciones en optoelectrónica, incluyendo su uso como óxidos conduct…
The subtle balance of weak supramolecular interactions: The hierarchy of halogen and hydrogen bonds in haloanilinium and halopyridinium salts
2010
The series of haloanilinium and halopyridinium salts: 4-IPhNH₃Cl (1), 4-IPhNH₃Br (5), 4-IPhNH₃H₂PO₄ (6), 4-ClPhNH₃H₂PO₄ (8), 3-IPyBnCl (9), 3-IPyHCl (10) and 3-IPyH-5NIPA (3-iodopyridinium 5-nitroisophthalate, 13), where hydrogen or/and halogen bonding represents the most relevant non-covalent interactions, has been prepared and characterized by single crystal X-ray diffraction. This series was further complemented by extracting some relevant crystal structures: 4-BrPhNH3Cl (2, CCDC ref. code TAWRAL), 4-ClPhNH3Cl (3, CURGOL), 4-FPhNH3Cl (4, ANLCLA), 4-BrPhNH3H2PO4, (7, UGISEI), 3-BrPyHCl, (11, CIHBAX) and 3-ClPyHCl, (12, VOQMUJ) from Cambridge Structural Database for sake of comparison. Bas…
Polymorphism and versatile solvate formation of thiophanate-methyl
2009
The polymorphism of a fungicide, thiophanate-methyl (TM), was investigated with conventional solvent screening methods. Two polymorphs, the thermodynamically most stable form I and the less stable form II, were found. TM was also found to crystallize as a plethora of different solvates which produced mostly form II upon desolvation. The structures of form I and form II and the fourteen discovered solvates were solved by single crystal X-ray diffraction. The most stable forms were further characterized by powder diffraction, thermoanalytical (TG/DTA, DSC and thermomicroscopy) and spectroscopic (IR, Raman, ¹³C CP/MAS NMR) methods. peerReviewed
A computational framework for microstructural modelling of polycrystalline materials with damage and failure
2017
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the scale of the constituent grains of polycrystalline materials is presented. The research falls within the area of Computational Micro-mechanics that has been attracting remarkable technological interest due to the capability of explaining the link between the micro-structural details of heterogenous materials and their macroscopic response, and the possibility of fine-tuning the macroscopic properties of engineered components through the manipulation of their micro-structure. However, despite the significant developments in the field of materials characterisation and the…
The room temperature crystal structure of a bacterial phytochrome determined by serial femtosecond crystallography
2016
Scientific reports 6, 35279 (2016). doi:10.1038/srep35279
Naphthalene-2,6-diyl bis(4-methylbenzenesulfonate)
2018
The complete molecule of the title compound, C24H20O6S2, is generated by a crystallographic inversion centre at the middle of the naphthalene ring system. The dihedral angle between the naphthalene ring system and the pendant benzene ring is 10.23 (6)° and the C—S—O—C torsion angle is −172.05 (10)°. In the crystal, weak C—H...O interactions link the molecules into (10-1) sheets.