Density Functional Theory and Experimental Studies of the Molecular, Vibrational, and Crystal Structure of Bis-Oxadiazole-Bis-Methylene Dinitrate (BODN)

2018 ◽  
Vol 122 (46) ◽  
pp. 9043-9053 ◽  
Author(s):  
Rosario C. Sausa ◽  
Iskander G. Batyrev ◽  
Rose A. Pesce-Rodriguez ◽  
Edward F. C. Byrd
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Experimental Studies ◽  
Functional Theory

scholarly journals Crystal Structure Determination of 4-[(Di-p-tolyl-amino)-benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine along with Selected Properties of Imine in Neutral and Protonated Form with Camforosulphonic Acid: Theoretical and Experimental Studies

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 1952
Author(s):  
Agnieszka Dylong ◽  
Karolina Dysz ◽  
Krzysztof A. Bogdanowicz ◽  
Wojciech Przybył ◽  
Krzysztof A. Konieczny ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Experimental Studies ◽  
Protonated Form ◽  
Molar Ratio ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Thermographic Camera

The crystal structure was determined for the first time for 4-[(di-p-tolyl-amino)benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine (trans-PPL9) by X-ray diffraction. The imine crystallized in the monoclinic P21/n space group with a = 18.9567(7) Å, b = 6.18597(17) Å, c = 22.5897(7) Å, and β = 114.009(4)°. Intermolecular interactions in the PPL9 crystal were only weak C−H∙∙∙N hydrogen bonds investigated using the Hirshfeld surface. The electronic and geometric structure of the imine were investigated by the density functional theory and the time-dependent density-functional theory. The properties of the imine in neutral and protonated form with camforosulphonic acid (CSA) were investigated using cyclic voltammetry, UV–vis and 1H NMR spectroscopy. Theoretical and experimental studies showed that for the 1:1 molar ratio the protonation occured on nitrogen in pyridine in the PPL9 structure, as an effect of Brönsted acid–base interactions. Thermographic camera was used to defined defects in constructed simple devices with ITO/PPL9 (or PPL9:CSA)/Ag/ITO architecture. In conclusion, a thermally stable imine was synthesized in crystalline form and by CSA doping, a modification of absorption spectra together with reduction of overheating process was observed, suggesting its potential application in optoelectronics.

Crystal structure of donepezil hydrochloride form III, C24H29NO3⋅HCl

2021 ◽  
pp. 1-8
Author(s):  
Joel W. Reid ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Powder Diffraction ◽  
Density Functional ◽  
Chloride Anion ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
Monoclinic Lattice ◽  
Donepezil Hydrochloride

The crystal structure of donepezil hydrochloride, form III, has been solved with FOX using laboratory powder diffraction data previously submitted to and published in the Powder Diffraction File. Rietveld refinement with GSAS yielded monoclinic lattice parameters of a = 14.3662(9) Å, b = 11.8384(6) Å, c = 13.5572(7) Å, and β = 107.7560(26)° (C24H30ClNO3, Z = 4, space group P21/c). The Rietveld-refined structure was compared to a density functional theory (DFT)-optimized structure, and the structures exhibit excellent agreement. Layers of donepezil molecules parallel to the (101) planes are maintained by columns of chloride anions along the b-axis, where each chloride anion hydrogen bonds to three donepezil molecules each.

Synthesis, characterization, crystal structure and density functional theory (DFT) calculations of dioxomolybdenum (VI) complexes of an ONS donor ligand derived from benzoylacetone and S-benzyl dithiocarbazate

Polyhedron ◽  
2013 ◽  
Vol 50 (1) ◽  
pp. 602-611 ◽  
Author(s):  
Manashi Chakraborty ◽  
Sathi Roychowdhury ◽  
Nikhil Ranjan Pramanik ◽  
Tapas Kumar Raychaudhuri ◽  
Tapan Kumar Mondal ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Donor Ligand

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

The crystal structure of Na(NH4)Mo3O10·H2O

2017 ◽  
Vol 32 (2) ◽  
pp. 140-147 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Jeremy A. Olson
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Rietveld Refinement ◽  
Software Package ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Parallel Tempering ◽  
Powder Diffraction Data ◽  
Functional Theory ◽  
Synchrotron Powder Diffraction

The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) Å (Z = 4, space group Pnma). The structure is composed of molybdate chains running parallel to the b-axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure.

Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

2016 ◽  
Vol 18 (14) ◽  
pp. 9658-9665 ◽  
Author(s):  
Rafael B. Araujo ◽  
Sudip Chakraborty ◽  
Prabeer Barpanda ◽  
Rajeev Ahuja
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Redox Potential ◽  
Density Of States ◽  
High Voltage ◽  
Density Functional ◽  
Structure Evolution ◽  
Sodium Ions ◽  
Functional Theory

We have employed density functional theory to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)3 (M = Fe, Mn, Co and Ni).

Sign in / Sign up

Export Citation Format

Share Document