Self-assembly of [M(Hida)2] (Hida−=iminodiacetate; M=Pd and Pt) in a 2D supramolecular network via extensive hydrogen bonded interactions: Synthesis, X-ray crystal structure, spectroscopic and thermal studies

Polyhedron ◽  
2005 ◽  
Vol 24 (7) ◽  
pp. 771-776 ◽  
Author(s):  
Jishnunil Chakraborty ◽  
Heike Mayer-Figge ◽  
William S. Sheldrick ◽  
Pradyot Banerjee
Keyword(s):  
Crystal Structure ◽  
Self Assembly ◽  
Thermal Studies ◽  
Supramolecular Network ◽  
X Ray ◽  
Hydrogen Bonded

Organic NLO material with H-bonded 1D helical self-assembly: synthesis, X-ray crystal structure, DFT calculations, SHG measurements and thermal studies of (5Z,6E)-1,10-phenanthroline-5,6-dione dioxime

CrystEngComm ◽  
2017 ◽  
Vol 19 (35) ◽  
pp. 5251-5258 ◽  
Author(s):  
A. Irudaya Jothi ◽  
V. Alexander
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Self Assembly ◽  
Thermal Studies ◽  
The Self ◽  
X Ray ◽  
Shg Efficiency

The role of H-bonding in the self-assembly of (5Z,6E)-1,10-phenanthroline-5,6-dione dioxime into a 1D helix and its SHG efficiency are reported.

scholarly journals Diosgenin hemihydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o2357-o2357 ◽  
Author(s):  
María-Guadalupe Hernández Linares ◽  
Sylvain Bernès ◽  
Marcos Flores-Alamo ◽  
Gabriel Guerrero-Luna ◽  
Anselmo A. Martínez-Gallegos
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Dimethyl Sulfoxide ◽  
Starting Material ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
X Ray ◽  
Hydroxy Groups ◽  
Hydrogen Bonded

Diosgenin [or (22R,25R)-spirost-5-en-3β-ol] is the starting material of the Marker degradation, a cheap semi-synthesis of progesterone, which has been designated as an International Historic Chemical Landmark. Thus far, a single X-ray structure for diosgenin is known, namely its dimethyl sulfoxide solvate [Zhanget al.(2005).Acta Cryst.E61, o2324–o2325]. We have now determined the structure of the hemihydrate, C27H42O3·0.5H2O. The asymmetric unit contains two diosgenin molecules, with quite similar conformations, and one water molecule. Hydroxy groups in steroids and water molecules form O—H...O hydrogen-bondedR54(10) ring motifs. Fused edge-sharingR(10) rings form a backbone oriented along [100], which aggregates the diosgenin molecules in the crystal structure.

A mononuclear cobalt(III) 3-(2-pyridyl)-5-phenyl-1,2,4-triazolato complex: hydrothermal synthesis, crystal structure, thermostability, and DFT calculations

2015 ◽  
Vol 70 (9) ◽  
pp. 631-636 ◽  
Author(s):  
Huaixian Liu ◽  
Lin Sun ◽  
Huiliang Zhou ◽  
Peipei Cen ◽  
Xiaoyong Jin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Free Ligand ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
Functional Theory ◽  
X Ray ◽  
Mononuclear Cobalt

AbstractStarting with 1H-3-phenyl-5-(pyridin-2-yl)-1,2,4-triazole (1-Hppt), a Co(III) complex, [Co(ppt)3] (1), has been synthesized by reaction with CoF3 under hydrothermal conditions and characterized by its infrared spectrum and elemental analysis. The structure was determined by single-crystal and powder X-ray diffraction. Density functional theory (DFT) was employed to determine the optimized geometry and preferred conformation of the free ligand. A supramolecular network is formed via π–π stacking interactions. The conformation and geometry of the ligands correspond with the calculated results.

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