scholarly journals Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

2017 ◽  
Vol 19 (38) ◽  
pp. 25949-25960 ◽  
Author(s):  
Miri Zilka ◽  
Dmytro V. Dudenko ◽  
Colan E. Hughes ◽  
P. Andrew Williams ◽  
Simone Sturniolo ◽  
...  
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Crystal Structures ◽  
Mas Nmr ◽  
Molecular Solids ◽  
Random Structure ◽  
Aminobenzoic Acid ◽  
X Ray Diffraction ◽  
X Ray ◽  
Acid Comparison

The AIRSS method generates crystal structures for m-aminobenzoic acid; comparison is made to experimental powder X-ray diffraction and MAS NMR.

scholarly journals Structural investigation of Na3NpO4 and Na3PuO4 using X-ray diffraction and 237Np Mössbauer spectroscopy

2015 ◽  
Vol 44 (42) ◽  
pp. 18370-18377 ◽  
Author(s):  
A. L. Smith ◽  
P. E. Raison ◽  
A. Hen ◽  
D. Bykov ◽  
E. Colineau ◽  
...  
Keyword(s):  
Mössbauer Spectroscopy ◽  
Ab Initio ◽  
Crystal Structures ◽  
Structural Investigation ◽  
Mossbauer Spectroscopy ◽  
X Ray Diffraction ◽  
X Ray ◽  
Mößbauer Spectroscopy ◽  
First Time

The crystal structures of Na3NpO4 and Na3PuO4 have been solved for the first time ab initio, and the pentavalence of the neptunium cation has been confirmed using Mössbauer spectroscopy.

On the Reaction of Hexachlorocyclotriphosphazene with Heptamethyldisilazane. Crystal Structure of P3N3Cl5{N(CH3)[Si(CH3)3]}

2007 ◽  
Vol 72 (10) ◽  
pp. 1407-1419 ◽  
Author(s):  
Radka Voznicová ◽  
Milan Alberti ◽  
Jan Taraba ◽  
Dalibor Dastych ◽  
Pavel Kubáček ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Elemental Analysis ◽  
Molar Ratio ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular And Crystal Structures

The reaction of P3N3Cl6 (1) with heptamethyldisilazane in the molar ratio 1:1 leads to the formation of 2,4,4,6,6-pentachloro-N-methyl-N-(trimethylsilyl)cyclotriphosphazen-2-amine, P3N3Cl5{N(CH3)[Si(CH3)3]} (2). Compound 2 was characterized by elemental analysis and spectroscopically. Molecular and crystal structures of 2 were determined by X-ray diffraction. 2 is monoclinic, space group P21/n. Experimental data were compared with results of DFT calculations.

Molecular Cocrystals of Carboxylic Acids. XIV. The Crystal Structures of the Adducts of Pyrazine-2,3-dicarboxylic Acid With 4-Aminobenzoic Acid, 3-Hydroxypyridine and 3-Amino-1,2,4-triazole

1994 ◽  
Vol 47 (2) ◽  
pp. 309 ◽  
Author(s):  
DE Lynch ◽  
G Smith ◽  
KA Byriel ◽  
CHL Kennard ◽  
AK Whittaker
Keyword(s):  
Hydrogen Bonding ◽  
Dicarboxylic Acid ◽  
Crystal Structures ◽  
Molecular Hydrogen ◽  
Triphenylphosphine Oxide ◽  
Spectroscopic Methods ◽  
Aminobenzoic Acid ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions

The 1:1 molecular adducts of pyrazine-2,3-dicarboxylic acid with 4-aminobenzoic acid, [(C6H3N2O4)-(C7H8NO2)+], 3-hydroxypyridine, [(C6H4N2O4) (C5H5NO)], and 3-amino-1,2,4-triazole, [(C6H3N2O4)-(C2H5N4)+] have been prepared, and their structures determined by X-ray diffraction methods. All structures involve intra- and inter-molecular hydrogen-bonding interactions. The 1:2 complex of pyrazine-2,3-dicarboxylic acid with triphenylphosphine oxide has also been prepared, and characterized by using spectroscopic methods.

Transmission electron microscope studies in special ceramics

1978 ◽  
Vol 36 (1) ◽  
pp. 268-269
Author(s):  
A. Zangvil ◽  
L.J. Gauckler ◽  
G. Schneider ◽  
M. Rühle
Keyword(s):  
Phase Diagrams ◽  
Crystal Structures ◽  
Thin Foil ◽  
Limited Extent ◽  
Complex Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Transmission Electron ◽  
Electron Microscopes ◽  
Lattice Resolution

The use of high temperature special ceramics which are usually complex materials based on oxides, nitrides, carbides and borides of silicon and aluminum, is critically dependent on their thermomechanical and other physical properties. The investigations of the phase diagrams, crystal structures and microstructural features are essential for better understanding of the macro-properties. Phase diagrams and crystal structures have been studied mainly by X-ray diffraction (XRD). Transmission electron microscopy (TEM) has contributed to this field to a very limited extent; it has been used more extensively in the study of microstructure, phase transformations and lattice defects. Often only TEM can give solutions to numerous problems in the above fields, since the various phases exist in extremely fine grains and subgrain structures; single crystals of appreciable size are often not available. Examples with some of our experimental results from two multicomponent systems are presented here. The standard ion thinning technique was used for the preparation of thin foil samples, which were then investigated with JEOL 200A and Siemens ELMISKOP 102 (for the lattice resolution work) electron microscopes.

scholarly journals Crystal Chemical Relations in the Shchurovskyite Family: Synthesis and Crystal Structures of K2Cu[Cu3O]2(PO4)4 and K2.35Cu0.825[Cu3O]2(PO4)4

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 807
Author(s):  
Ilya V. Kornyakov ◽  
Sergey V. Krivovichev
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structural Complexity ◽  
Crystal Chemical ◽  
X Ray Diffraction ◽  
Complexity Measures ◽  
X Ray ◽  
The Family ◽  
Similarities And Differences ◽  
Related Compounds

Single crystals of two novel shchurovskyite-related compounds, K2Cu[Cu3O]2(PO4)4 (1) and K2.35Cu0.825[Cu3O]2(PO4)4 (2), were synthesized by crystallization from gaseous phase and structurally characterized using single-crystal X-ray diffraction analysis. The crystal structures of both compounds are based upon similar Cu-based layers, formed by rods of the [O2Cu6] dimers of oxocentered (OCu4) tetrahedra. The topologies of the layers show both similarities and differences from the shchurovskyite-type layers. The layers are connected in different fashions via additional Cu atoms located in the interlayer, in contrast to shchurovskyite, where the layers are linked by Ca2+ cations. The structures of the shchurovskyite family are characterized using information-based structural complexity measures, which demonstrate that the crystal structure of 1 is the simplest one, whereas that of 2 is the most complex in the family.

scholarly journals Zeolite NaP1 Functionalization for the Sorption of Metal Complexes with Biodegradable N-(1,2-dicarboxyethyl)-D,L-aspartic Acid

Materials ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2518
Author(s):  
Dorota Kołodyńska ◽  
Yongming Ju ◽  
Małgorzata Franus ◽  
Wojciech Franus
Keyword(s):  
Experimental Data ◽  
Aspartic Acid ◽  
Ph Value ◽  
Complexing Agents ◽  
X Ray Diffraction ◽  
Experimental Conditions ◽  
Modified Zeolite ◽  
X Ray ◽  
Slow Release Fertilizers ◽  
Pseudo Second Order

The possibility of application of chitosan-modified zeolite as sorbent for Cu(II), Zn(II), Mn(II), and Fe(III) ions and their mixtures in the presence of N-(1,2-dicarboxyethyl)-D,L-aspartic acid, IDHA) under different experimental conditions were investigated. Chitosan-modified zeolite belongs to the group of biodegradable complexing agents used in fertilizer production. NaP1CS as a carrier forms a barrier to the spontaneous release of the fertilizer into soil. The obtained materials were characterized by Fourier transform infrared spectroscopy (FTIR); surface area determination (ASAP); scanning electron microscopy (SEM-EDS); X-ray fluorescence (XRF); X-ray diffraction (XRD); and carbon, hydrogen, and nitrogen (CHN), as well as thermogravimetric (TGA) methods. The concentrations of Cu(II), Zn(II), Mn(II), and Fe(III) complexes with IDHA varied from 5–20 mg/dm3 for Cu(II), 10–40 mg/dm3 for Fe(III), 20–80 mg/dm3 for Mn(II), and 10–40 mg/dm3 for Zn(II), respectively; pH value (3–6), time (1–120 min), and temperature (293–333 K) on the sorption efficiency were tested. The Langmuir, Freundlich, Dubinin–Radushkevich, and Temkin adsorption models were applied to describe experimental data. The pH 5 proved to be appropriate for adsorption. The pseudo-second order and Langmuir models were consistent with the experimental data. The thermodynamic parameters indicate that adsorption is spontaneous and endothermic. The highest desorption percentage was achieved using the HCl solution, therefore, proving that method can be used to design slow-release fertilizers.

scholarly journals Building crystal structures of conjugated polymers through X‐ray diffraction and molecular modeling

SmartMat ◽  
2021 ◽  
Author(s):  
Ze‐Fan Yao ◽  
Qi‐Yi Li ◽  
Hao‐Tian Wu ◽  
Yi‐Fan Ding ◽  
Zi‐Yuan Wang ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Conjugated Polymers ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite

2020 ◽  
Vol 7 (21) ◽  
pp. 4197-4221 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Jiří Sejkora
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Diffraction Pattern ◽  
Crystal Structures ◽  
First Principles ◽  
X Ray Diffraction ◽  
Carbonate Minerals ◽  
X Ray ◽  
Uranyl Carbonate

The structure, hydrogen bonding, X-ray diffraction pattern and mechanical properties of six important uranyl carbonate minerals, roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite, are determined using first principles methods.

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