scholarly journals MOLECULAR STRUCTURE INVESTIGATION OF Z-3N(2-ETHOXYPHENYL)-2-N'(2-ETHOXYPHENYL)-IMINO-THIAZOLIDIN-4-ONE BY AB INITIO, DFT AND X-RAY DIFFRACTION METHODS

2015 ◽  
Vol 56 (7) ◽  
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Structure Investigation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Structure Investigation ◽  
Ab Initio Dft

Synthesis and Molecular Structure Investigation by DFT and X-Ray Diffraction of ARNO

2011 ◽  
Vol 41 (11) ◽  
pp. 1729-1736 ◽  
Author(s):  
Nadia Benhalima ◽  
Khaled Toubal ◽  
Abdelkader Chouaih ◽  
Giuseppe Chita ◽  
Sabino Maggi ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Structure Investigation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Structure Investigation

scholarly journals Azaborolinyl-Komplexe, XV. Bis(η5-1,2-azaborolinyI)ruthenium-Sandwichkomplexe – Darstellung und Strukturuntersuchung/ Azaborolinyl Complexes, XV. Bis(η5-1,2-azaborolinyl)ruthenium Sandwich Complexes – Synthesis and Structure Investigation

1984 ◽  
Vol 39 (8) ◽  
pp. 1082-1087 ◽  
Author(s):  
Günter Schmid ◽  
Ottmar Boltsch ◽  
Dieter Bläser ◽  
Roland Boese
Keyword(s):  
Molecular Structure ◽  
Structure Investigation ◽  
X Ray Diffraction ◽  
Sandwich Complexes ◽  
Sandwich Complex ◽  
Interplanar Angle ◽  
X Ray ◽  
Tert Butyl ◽  
Complex Forms ◽  
Nmr Signals

AbstractThe synthesis of bis(1-tert-butyl-2 -methyl-η5 - 1 ,2 -azaborolinyl)ruthenium (1) and bis(2-methyll- trimethylsilyl-η5 - 1 ,2 -azaborolinyl)ruthenium (2) succeeds when RuCL is reacted with the corresponding 1,2-azaborolinyl lithium compounds in THF at -70 °C. Each of the sandwich complex forms two isomers with a clockwise and an anti-clockwise conformation of the azaborolinyl rings. The anti-clockwise isomer of 1 (1a ) gives colourless crystals which were investigated by singlecrystal X-ray diffraction methods. The molecular structure shows the rings in an eclipsed orientation forming an interplanar angle of 8.6 °. The isomers of 1 as well as of 2 give different 1H and 11B NMR signals.

Phase transformation in Sm2O3 at high pressure: In situ synchrotron X-ray diffraction study and ab initio DFT calculation

2008 ◽  
Vol 145 (5-6) ◽  
pp. 250-254 ◽  
Author(s):  
Qixun Guo ◽  
Yusheng Zhao ◽  
Chao Jiang ◽  
Wendy L. Mao ◽  
Zhongwu Wang
Keyword(s):  
High Pressure ◽  
Phase Transformation ◽  
Ab Initio ◽  
Diffraction Study ◽  
Dft Calculation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ab Initio Dft

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.

Experimental and Computational Studies on Aminoguanidine Free Base, Monocation and Dication, Part I: The Crystal and Molecular Structure of Aminoguanidine Monohydrochloride and the ab Initio Structure of the Endiamine Tautomer of Aminoguanidine Free Base

1996 ◽  
Vol 51 (12) ◽  
pp. 1771-1778 ◽  
Author(s):  
Jere T. Koskinen ◽  
Mikko Koskinen ◽  
Ilpo Mutikainen ◽  
Berit Mannfors ◽  
Hannu Elo
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Crystal And Molecular Structure ◽  
Free Base ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Ab Initio Structure ◽  
Divalent Salts

The crystal and molecular structure of aminoguanidine monohydrochloride, CN4H7+.CL- in which aminonoguanidine exists in the monocation form, was determined by single-crystal X-ray diffraction. The structure of the monocation is largely similar to that of aminoguanidine dication as present in previously studied divalent salts. The monocation was found to exist in the form of the tautom er that allows strong resonance in the guanyl group. As compared to the dication, the terminal hydrazine nitrogen atom bears one hydrogen atom less. The monocation is planar, the only atoms deviating from the plane being the hydrogens attached to the terminal hydrazine nitrogen. Quantum chemical calculations on the endiamine tautomer of aminoguanidine free base as well as on aminoguanidine monocation and dication were also perform ed by using the HF and MP2 ab initio methods and also the B3- LYP and B-LYP methods based on density functional theory. On the basis of the calculations, a predicted structure of the endiamine tautom er of aminoguanidine free base is presented

Molecular Structure ofp-Cyclohexylaniline. Comparison of Results Obtained by X-ray Diffraction with Gas Phase Laser Experiments and ab Initio Calculations

2000 ◽  
Vol 104 (49) ◽  
pp. 11593-11600 ◽  
Author(s):  
Christoph Riehn ◽  
Alexander Degen ◽  
Andreas Weichert ◽  
Michael Bolte ◽  
Ernst Egert ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Comparison Of Results ◽  
Laser Experiments
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