scholarly journals The magnesium uranyl tricarbonate octadecahydrate mineral, bayleyite: Periodic DFT study of its crystal structure, hydrogen bonding, mechanical properties and infrared spectrum

2020 ◽  
Vol 234 ◽  
pp. 118216 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Pavel Škácha
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Infrared Spectrum ◽  
Dft Study ◽  
Periodic Dft

scholarly journals Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT

RSC Advances ◽  
2018 ◽  
Vol 8 (43) ◽  
pp. 24599-24616 ◽  
Author(s):  
Francisco Colmenero ◽  
Ana María Fernández ◽  
Vicente Timón ◽  
Joaquin Cobos
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Solid State ◽  
Mechanical Stability ◽  
Mineral Phase ◽  
Phase Crystal ◽  
Complete Study ◽  
First Time ◽  
Periodic Dft

The full crystal structure of becquerelite mineral phase was successfully determined using theoretical solid-state methods for the first time. Additionally, a complete study of its thermodynamic and mechanical properties and stability is reported.

Alkylammonium hexachlorostannates(IV), (RnNH4−n)2SnCl6: crystal structure, infrared spectrum, and hydrogen bonding

1984 ◽  
Vol 62 (6) ◽  
pp. 1227-1228
Author(s):  
Osvald Knop ◽  
T. Stanley Cameron ◽  
Margaret Ann James ◽  
Michael Falk
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Infrared Spectrum

not available

scholarly journals Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite

RSC Advances ◽  
2019 ◽  
Vol 9 (27) ◽  
pp. 15323-15334 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Joaquín Cobos ◽  
Jiří Sejkora ◽  
Vicente Timón ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Raman Spectrum ◽  
Mechanical Behavior ◽  
New Method ◽  
Complex Crystal Structure ◽  
Detailed Interpretation ◽  
The Relationship ◽  
Complex Crystal

A profound understanding of the relationship between the complex crystal structure of kasolite and its mechanical behavior is provided. A detailed interpretation of its Raman spectrum and a new method for band resolution are reported.

A neutron diffraction study of hydrogen bonding in the deuterium (hydrogen) L-arginine phosphate monohydrate

1997 ◽  
Vol 212 (3) ◽  
Author(s):  
Z. Cheng ◽  
Y. Cheng ◽  
L. Guo ◽  
D. Xu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Neutron Diffraction ◽  
Diffraction Study ◽  
Title Compound ◽  
Neutron Diffraction Study ◽  
Chemical Formula

AbstractThe crystal structure of the title compound D(H)LAP with chemical formula (D

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

scholarly journals Hydrogen bonding versus packing effects in the crystal structure of 3-((1R,2S)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium tetraiodidozincate(II), C10H16I4ZnN2

2020 ◽  
Vol 235 (4) ◽  
pp. 959-962
Author(s):  
Guido J. Reiss ◽  
Alena Sergeeva
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Packing Effects

AbstractC10H16I4ZnN2, monoclinic, P21 (no. 4), a = 7.3340(1) Å, b = 14.4781(3) Å, c = 8.6768(2) Å, β = 94.919(2)°, V = 917.93(3) Å3, Z = 2, Rgt(F) = 0.0165, wRref(F2) = 0.0397, T = 110 K.

scholarly journals Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 149-163
Author(s):  
Duncan Micallef ◽  
Liana Vella-Zarb ◽  
Ulrich Baisch
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
X Ray

N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

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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