A revisit to the structure of Au20(SCH2CH2Ph)16: a cubic nanocrystal-like gold kernel

Nanoscale ◽  
2018 ◽  
Vol 10 (22) ◽  
pp. 10357-10364 ◽  
Author(s):  
Pu Wang ◽  
Xiangxiang Sun ◽  
Xia Liu ◽  
Lin Xiong ◽  
Zhongyun Ma ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Structural Form ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Total Energies

A new stable structural form of Au20(SR)16 cluster is theoretically predicted. The density functional theory (DFT) calculations with the inclusion of dispersion corrections indicated the nanocrystal-like isomer (Au20-Iso1) has comparable and even lower total energies compared to the non-fcc crystal structure of Au20(SPh-tBu)16.

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

scholarly journals Crystal structure of vyacheslavite, U(PO4)(OH), solved from natural nanocrystal: a precession electron diffraction tomography (PEDT) study and DFT calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (34) ◽  
pp. 19657-19661 ◽  
Author(s):  
Gwladys Steciuk ◽  
Seyedayat Ghazisaeed ◽  
Boris Kiefer ◽  
Jakub Plášil
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Density Functional ◽  
Diffraction Tomography ◽  
Functional Theory ◽  
Phosphate Mineral ◽  
Precession Electron Diffraction ◽  
Nano Crystal

The crystal structure of the U(iv)-phosphate mineral vyacheslavite has been solved from precession electron diffraction tomography (PEDT) data from the natural nano-crystal and further refined using density-functional theory (DFT) calculations.

The crystal structure of MoO2(O2)H2O

2018 ◽  
Vol 33 (1) ◽  
pp. 49-54 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Lidia Matei
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Software Package ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
Functional Theory ◽  
Synchrotron Powder Diffraction ◽  
Monoclinic Lattice ◽  
Strong Agreement

The crystal structure of MoO2(O2)H2O has been solved by analogy with the WO2(O2)H2O structure and refined with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded monoclinic lattice parameters of a = 12.0417(4) Å, b = 3.87003(14) Å, c = 7.38390(24) Å, and β = 78.0843(11)° (Z = 4, space group P21/n). The structure is composed of double zigzag molybdate chains running parallel to the b-axis. The Rietveld refined structure was compared with density functional theory (DFT) calculations performed with CRYSTAL14, and show strong agreement with the DFT optimized structure.

Density Functional Theory Studies of Electronic Structures and Hyperfine Interactions of Muonium in Imidazole

2015 ◽  
Vol 749 ◽  
pp. 134-138 ◽  
Author(s):  
Pek Lan Toh ◽  
Shukri Sulaiman ◽  
Mohamed Ismail Mohamed Ibrahim ◽  
Lee Sin Ang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hyperfine Interactions ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Total Energies ◽  
Structure Calculations

We carried out ab initio electronic structure calculations in the frameworks of the Density Functional Theory (DFT) to study the electronic structures and hyperfine interaction of muonium (Mu) in imidazole (C3H4N2) and 1–methylimidazole (CH3C3H3N2). The local energy minima and hyperfine interactions of the Mu trapped at the three studies sites were determined by performing geometry optimization procedure. The results show the total energies for all three studied sites are close to one another. The Mu hyperfine interactions were also determined, with the corresponding values vary from 343.00 MHz to 471.28 MHz for the imidazole–Mu cluster, and from 380.21 MHz – 465.57 MHz to 475.93 MHz for the cluster of 1–methylimidazole–Mu, respectively.

scholarly journals Analysis of vibratinal spectra of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives based on density functional theory calculations

2007 ◽  
Vol 5 (1) ◽  
pp. 201-220 ◽  
Author(s):  
Khaled Bahgat ◽  
Abdel Ragheb
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Basis Set ◽  
Normal Coordinate ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Vibrational Bands ◽  
Good Agreement

AbstractThe geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Parr (B3LYP) functional and 6-31G* basis set. The effects of chloride, bromide, iodide and nitro substituent on the vibrational frequencies of 8-hydroxyquinoline have been investigated. The assignments have been proposed with aid of the results of normal coordinate analysis. The observed and calculated spectra are found to be in good agreement.

scholarly journals Substituent Effects in 3,3’ Bipyrazole Derivatives. X-ray Crystal Structures, Molecular Properties and DFT Analysis

2021 ◽  
Vol 68 (3) ◽  
pp. 718-727
Author(s):  
Ibrahim Bouabdallah ◽  
Tarik Harit ◽  
Mahmoud Rahal ◽  
Fouad Malek ◽  
Monique Tillard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Structures ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
X Ray

The single crystal X-ray structure of new 1,1’-bis(2-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 1, is triclinic P I–, a = 7.7113(8), b = 12.3926(14), c = 12.9886(12) Å, α = 92.008(8), β = 102.251(8), γ = 99.655(9)°. The structural arrangement is compared to that of 5,5’-diisopropyl-3,3’-bipyrazole, 5, whose single crystal structure is found tetragonal I41/a, a = b = 11.684(1), c = 19.158(1) Å. The comparison is also extended to the structures previously determined for 1,1’-bis(2-nitrophenyl)-5,5’-propyl-3,3’-bipyrazole, 2, 1,1’-bis(4-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 3, and 1,1’-bis(benzyl)-5,5’-diisopropyl-3,3’-bipyrazole, 4. Density Functional Theory (DFT) calculations are used to investigate the molecular geometries and to determine the global reactivity parameters. The geometry of isolated molecules and the molecular arrangements in the solid state are analyzed according to the nature of the groups connected to the bipyrazole core.

Single-atom Pt on non-metal modified graphene sheets as efficient catalysts for CO oxidation

2019 ◽  
Vol 43 (24) ◽  
pp. 9555-9565 ◽  
Author(s):  
Yanan Tang ◽  
Haiquan Zhang ◽  
Jincheng Zhou ◽  
Weiguang Chen ◽  
Huadou Chai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Catalytic Properties ◽  
Single Atom ◽  
Graphene Sheets ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Modified Graphene

By the density functional theory (DFT) calculations, the formation geometries, electronic structures and catalytic properties of metal Pt and nonmetal (NM) atom-co-modified graphene (Pt–3NM–graphene, NM = N, Si, P) as reactive substrates were investigated.

XRD Multi-Temperatures Study of N,N'-bis(2-Hydroxyethyl)Benzene-1,4-Dicarboxamide

2010 ◽  
Vol 163 ◽  
pp. 256-259
Author(s):  
Gabriela Bednarek ◽  
Maria Nowak ◽  
Joachim Kusz ◽  
Jerzy Ossowski
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Chemical Reactions ◽  
Title Compound ◽  
Density Functional ◽  
Temperature Analysis ◽  
Functional Theory ◽  
X Ray ◽  
The Stability

N,N’ – bis – (2– hydroxy – ethylene) – terephthalamide (BHETA) has been obtained by aminolysis of polyethylene terephthalate (PET) using excess of monoethanoloamine and it has been physicochemically characterized [1]. In this paper there are shown the results of the multi-temperature X-ray measurement which were performed to provide information about the stability of the structure. Detailed temperature analysis of the crystal structure allows us to determine properties of the compound which is very important product of recycling PET wastes in order to use it for further chemical reactions. The structure of the title compound was also modelled by density functional theory (DFT) calculations.

scholarly journals Selective CO2 Sorption Using a Compartmentalized Coordination Polymer with Discrete Voids

2020 ◽  
Author(s):  
Eugenia Miguel-Casañ ◽  
Eduardo Andres-Garcia ◽  
Joaquin Calbo ◽  
Dr. Mónica Giménez Marqués ◽  
Guillermo Minguez Espallargas
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Coordination Polymer ◽  
Adsorption Isotherms ◽  
Density Functional ◽  
Loading Capacity ◽  
Functional Theory ◽  
Co2 Sorption ◽  
The Density Functional Theory ◽  
Gas Molecules

We report a novel Fe(II) compartmentalized coordination polymer (CCP) capable of physisorbing gas molecules in a selective manner. The crystal structure was modelled theoretically under the Density Functional Theory revealing the presence of discrete voids of 380 Å3, significantly larger than those reported for its predecesors. Adsorption isotherms of pure N2, CH4 and CO2 were measured, obtaining a loading capacity of 0.6, 1.7 and 2.2 molecules/void at 10 bar and at 298 K. Dynamic breakthrough gas experiments have been performed at different fluxes and temperatures, showing efficient adsorption and excellent selectivities for CO2 in gas mixtures with methane and nitrogen.

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