scholarly journals X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2’-yl)-1H-pyrazol-1-yl) Ethanol

Molecules ◽  
2016 ◽  
Vol 21 (8) ◽  
pp. 1020 ◽  
Author(s):  
Smaail Radi ◽  
Ahmed Attayibat ◽  
Mohamed El-Massaoudi ◽  
Amin Salhi ◽  
Driss Eddike ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Dft Calculations ◽  
Single Crystal ◽  
Single Crystal Structure ◽  
X Ray

scholarly journals X-ray Single Crystal Structure, Tautomerism Aspect, DFT, NBO, and Hirshfeld Surface Analysis of a New Schiff Bases Based on 4-Amino-5-Indol-2-yl-1,2,4-Triazole-3-Thione Hybrid

Crystals ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1041
Author(s):  
Ahmed T. A. Boraei ◽  
Saied M. Soliman ◽  
Matti Haukka ◽  
El Sayed H. El Tamany ◽  
Abdullah Mohammed Al-Majid ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Single Crystal ◽  
Natural Bond Orbital ◽  
Molecular Packing ◽  
Single Crystal Structure ◽  
X Ray ◽  
Hirshfeld Analysis ◽  
Stabilization Energies ◽  
C And N

Four different new Schiff basses tethered indolyl-triazole-3-thione hybrid were designed and synthesized. X-ray single crystal structure, tautomerism, DFT, NBO and Hirshfeld analysis were explored. X-ray crystallographic investigations with the aid of Hirshfeld calculations were used to analyze the molecular packing of the studied systems. The H···H, H···C, S···H, Br···C, O···H, C···C and N···H interactions are the most important in the molecular packing of 3. In case of 4, the S···H, N···H, S···C and C···C contacts are the most significant. The results obtained from the DFT calculations indicated that the thione tautomer is energetically lower than the thiol one by 13.9545 and 13.7464 kcal/mol for 3 and 4, respectively. Hence, the thione tautomer is the most stable one which agree with the reported X-ray structure. In addition, DFT calculations were used to compute the electronic properties while natural bond orbital calculations were used to predict the stabilization energies due to conjugation effects. Both compounds are polar where 4 (3.348 Debye) has a higher dipole moment than 3 (2.430 Debye).

Cobalt(II) complexes of the antibiotic sulfadiazine, the X-ray single crystal structure of [Co(C10H9N4O2S)2(CH3OH)2]

2006 ◽  
Vol 359 (10) ◽  
pp. 3111-3116 ◽  
Author(s):  
Peter A. Ajibade ◽  
Gabriel A. Kolawole ◽  
Paul O’Brien ◽  
Madeleine Helliwell ◽  
James Raftery
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystal Structure ◽  
X Ray

scholarly journals Recommended X-ray single-crystal structure refinement and Rietveld refinement procedure for tremolite

2021 ◽  
Vol 77 (4) ◽  
Author(s):  
Paolo Ballirano ◽  
Beatrice Celata ◽  
Alessandro Pacella ◽  
Ferdinando Bosi
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Rietveld Refinement ◽  
Structure Refinement ◽  
Point Of View ◽  
Single Crystal Structure ◽  
Crystal Structure Refinement ◽  
Statistical Point ◽  
X Ray ◽  
Refinement Procedure

A detailed description of the structure of the amphibole-supergroup minerals is very challenging owing to their complex chemical composition that renders the process of cation partition extremely difficult, particularly because of the occurrence of multivalent elements. Since amphiboles naturally occur under a fibrous morphology and have largely been used to produce asbestos, there is a growing demand for detailed and accurate structural data in order to study the relationships between structure, composition and toxicity. The present study proposes a recommended refinement procedure for both X-ray single-crystal structure refinement (SREF) and Rietveld analysis for tremolite, selected as a test case. The corresponding structural results are compared to estimate the `degree of confidence' of the Rietveld refinement with regard to SREF. In particular, it is shown that the interpretation of the electron density of the tremolite structure by SREF is model dependent. By assuming that the site-scattering values from SREF should be as close as possible to those from electron microprobe analysis, as a crucial constraint for the correct description of the final crystal-chemical model, it is found that it is best satisfied by using partially ionized scattering curves (SCs) for O and Si, and neutral SCs (neutral oxygen curves or NOCs) for other atoms. This combination leads to the best fit to the diffraction data. Moreover, it is found that Rietveld refinement using NOCs produces the best structural results, in excellent agreement with SREF. It is worth noting that, due to the complexity of the diffraction pattern and the fairly large number of freely refinable parameters, refinements with different combinations of SCs produce results almost indistinguishable from a statistical point of view, albeit showing significant differences from a structural point of view.

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