scholarly journals Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

2021 ◽  
Vol 184 ◽  
pp. 109390
Author(s):  
Fan Zhang ◽  
Cem Örnek ◽  
Min Liu ◽  
Timo Müller ◽  
Ulrich Lienert ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
High Energy ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Theory Calculation

Low barrier hydrogen bond in protonated proton sponge. X-ray diffraction, infrared, and theoretical ab initio and density functional theory studies

2003 ◽  
Vol 119 (8) ◽  
pp. 4313-4319 ◽  
Author(s):  
Agnieszka J. Bieńko ◽  
Zdzisław Latajka ◽  
Wanda Sawka-Dobrowolska ◽  
Lucjan Sobczyk ◽  
Valery A. Ozeryanskii ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Density Functional ◽  
Proton Sponge ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

scholarly journals Molecular structure investigation by ab initio, DFT and X-ray diffraction of thiazole-derived compound

2014 ◽  
Vol 70 (a1) ◽  
pp. C1234-C1234
Author(s):  
Manel Boulakoud ◽  
Abdelkader Chouaih ◽  
Fodil Hamzaoui
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Intermolecular Hydrogen Bond ◽  
Basis Set ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cell Parameters

We report here the synthesis of Z-3-(2-Ethoxyphenyl)-2-(2-Ethoxyphenyl)-1,3-Thiazolidin-4-one compound. The crystal structure has been determined by X-ray diffraction. The compound crystallizes in the monoclinic system with space group P21/n and cell parameters: a = 9.4094(10), b = 9.3066(10), c = 20.960(2) Å, β=99.0375(10)0, V = 1812.7(3)Å3 and Z = 4. The structure has been refined to a final R = 0.05 for 2083 observed reflections. The refined structure was found to be significantly non planar. The molecule exhibits intermolecular hydrogen bond of type C–H...O, C–H...N and C–H...S. Ab initio calculations were also performed at Hartree–Fock and density functional theory levels. The full HF and DFT geometry optimization was carried out using 6-31G(d,p) basis set. The observed molecular structure is compared with that calculated by both HF and density functional theory methods. The optimized geometry of the title compound was found to be consistent structure determined by X-ray diffraction.

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