On the High Magnetic-Ordering Temperature of the 5d Magnetic Oxide Ca3LiOsO6Crystallizing in a Trigonal Crystal Structure: Density Functional Analysis

2011 ◽  
Vol 50 (9) ◽  
pp. 4182-4186 ◽  
Author(s):  
Erjun Kan ◽  
Fang Wu ◽  
Changhoon Lee ◽  
Jinhee Kang ◽  
Myung-Hwan Whangbo
Keyword(s):  
Crystal Structure ◽  
Functional Analysis ◽  
Density Functional ◽  
Magnetic Ordering ◽  
Magnetic Oxide ◽  
Magnetic Ordering Temperature ◽  
Structure Density

scholarly journals Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

2017 ◽  
Vol 73 (5) ◽  
pp. 791-794
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Maria L. Malysheva
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Aromatic Rings ◽  
Functional Theory ◽  
Compound C ◽  
Structure Density ◽  
Intramolecular Hydrogen ◽  
Ring Motif

In the title compound, C13H15NO2, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hydroxy group forms an intramolecular hydrogen bond to the aldehyde O atom, generating anS(6) ring motif. Weak intermolecular C—H...O hydrogen bonds help to stabilize the crystal structure. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state.

Solvent-assisted formation of ruthenium(II)/copper(I) complexes containing thiourea derivatives: Synthesis, crystal structure, density functional theory, enzyme mimetics and in vitro biological perspectives

2016 ◽  
Vol 31 (7) ◽  
pp. e3652 ◽  
Author(s):  
Paranthaman Vijayan ◽  
Periasamy Viswanathamurthi ◽  
Paramasivam Sugumar ◽  
Mondikalipudur Nanjappagounder Ponnuswamy ◽  
Jan Grzegorz Malecki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Thiourea Derivatives ◽  
Structure Density ◽  
Enzyme Mimetics

scholarly journals Correction to (Cu)tet[Cr2–xSnx]octS4–ySey Spinels: Crystal Structure, Density Functional Theory Calculations, and Magnetic Behavior

2020 ◽  
Vol 59 (7) ◽  
pp. 5242-5242
Author(s):  
Silvana Moris ◽  
Paulina Valencia-Gálvez ◽  
José Mejía-López ◽  
Octavio Peña ◽  
Patricia Barahona ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Behavior ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structure Density

(Cu)tet(Cr2–xSnx)octS4–ySey Spinels: Crystal Structure, Density Functional Theory Calculations, and Magnetic Behavior

2019 ◽  
Vol 58 (20) ◽  
pp. 13945-13952
Author(s):  
Silvana Moris ◽  
Paulina Valencia-Gálvez ◽  
José Mejía-López ◽  
Octavio Peña ◽  
Patricia Barahona ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Behavior ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structure Density

Synthesis, Conformational Analysis and Crystal Structure of New Thioxo, Oxo, Seleno Diastereomeric Cyclophosphamides Containing 1,3,2-dioxaphosphorinane

2019 ◽  
Vol 23 (2) ◽  
pp. 205-213
Author(s):  
Dorra Kanzari-Mnallah ◽  
Med L. Efrit ◽  
Jiří Pavlíček ◽  
Frédéric Vellieux ◽  
Habib Boughzala ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Chemical Shifts ◽  
Structural Determination ◽  
Conformational Study ◽  
Functional Theory ◽  
One Step ◽  
High Resolution Mass Spectroscopy ◽  
Resolution Mass

Thioxo, Oxo and Seleno diastereomeric cyclophosphamides containing 1,3,2- dioxaphosphorinane are prepared by a one-step chemical reaction. Their structural determination is carried out by means of Nuclear Magnetic Resonance NMR (31P, 1 H, 13C) and High-Resolution Mass Spectroscopy (HRMS). The conformational study of diastereomeric products is described. Density Functional Theory (DFT) calculations allowed the identification of preferred conformations. Experimental and calculated 31P, 13C, 1H NMR chemical shifts are compared. The molecular structure of the 2-Benzylamino-5-methyl-5- propyl-2-oxo-1,3,2-dioxaphosphorinane (3d) has been determined by means of crystal Xray diffraction methods.

Crystal structure of tofacitinib dihydrogen citrate (Xeljanz®), (C16H21N6O)(H2C6H5O7)

2021 ◽  
pp. 1-8
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Acid Group ◽  
Dimensional Network ◽  
Van Der Waals Contacts ◽  
Citrate Anion

The crystal structure of tofacitinib dihydrogen citrate (tofacitinib citrate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Tofacitinib dihydrogen citrate crystallizes in space group P212121 (#19) with a = 5.91113(1), b = 12.93131(3), c = 30.43499(7) Å, V = 2326.411(6) Å3, and Z = 4. The crystal structure consists of corrugated layers perpendicular to the c-axis. Within the layers, cation⋯anion and anion⋯anion hydrogen bonds link the fragments into a two-dimensional network parallel to the ab-plane. Between the layers, there are only van der Waals contacts. A terminal carboxylic acid group in the citrate anion forms a strong charge-assisted hydrogen bond to the ionized central carboxylate group. The other carboxylic acid acts as a donor to the carbonyl group of the cation. The citrate hydroxy group forms an intramolecular charge-assisted hydrogen bond to the ionized central carboxylate. Two protonated nitrogen atoms in the cation act as donors to the ionized central carboxylate of the anion. These hydrogen bonds form a ring with the graph set symbol R2,2(8). The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Crystal structure of pomalidomide Form I, C13H11N3O4

2021 ◽  
pp. 1-6
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Double Layers ◽  
Carbonyl Groups ◽  
Hydrogen Atoms ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
Amine Hydrogen

The crystal structure of pomalidomide Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Pomalidomide Form I crystallizes in the space group P-1 (#2) with a = 7.04742(9), b = 7.89103(27), c = 11.3106(6) Å, α = 73.2499(13), β = 80.9198(9), γ = 88.5969(6)°, V = 594.618(8) Å3, and Z = 2. The crystal structure is characterized by the parallel stacking of planes parallel to the bc-plane. Hydrogen bonds link the molecules into double layers also parallel to the bc-plane. Each of the amine hydrogen atoms acts as a donor to a carbonyl group in an N–H⋯O hydrogen bond, but only two of the four carbonyl groups act as acceptors in such hydrogen bonds. Other carbonyl groups participate in C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

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