Coordination Behavior of Chelidamic Acid With VV, NiII, FeIII, and CaII: Syntheses, X-ray Characterization and DFT Studies

2016 ◽  
Vol 1 (8) ◽  
pp. 1556-1566 ◽  
Author(s):  
Milad Mahjoobizadeh ◽  
Masoud Mirzaei ◽  
Antonio Bauzá ◽  
Vito Lippolis ◽  
M. Carla Aragoni ◽  
...  
Keyword(s):  
Dft Studies ◽  
X Ray ◽  
Chelidamic Acid ◽  
Coordination Behavior

X-ray, MP2 and DFT studies of the structure, vibrational and NMR spectra of homarine

2007 ◽  
Vol 846 (1-3) ◽  
pp. 1-12 ◽  
Author(s):  
M. Szafran ◽  
A. Katrusiak ◽  
J. Koput ◽  
Z. Dega-Szafran
Keyword(s):  
Nmr Spectra ◽  
Dft Studies ◽  
X Ray

X-ray and DFT studies of the structure, vibrational and NMR spectra of 2-amino-pyridine betaine hydrochloride

2005 ◽  
Vol 744-747 ◽  
pp. 59-73 ◽  
Author(s):  
M. Szafran ◽  
I. Kowalczyk ◽  
J. Koput ◽  
A. Katrusiak
Keyword(s):  
Nmr Spectra ◽  
Dft Studies ◽  
X Ray ◽  
Betaine Hydrochloride

scholarly journals Tautomerism and Self-Association in the Solution of New Pinene-Bipyridine and Pinene-Phenanthroline Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 298
Author(s):  
Atena B. Solea ◽  
Ivan Cornu ◽  
Vera Deneva ◽  
Aurelien Crochet ◽  
Katharina M. Fromm ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Structure Determination ◽  
Tautomeric Equilibrium ◽  
Dft Studies ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Self Association

Two novel pinene-type ligands have been synthesized and their tautomeric and self-associating behavior studied in solution and in the solid state. The first ligand, an acetylated derivative of 5,6-pinene-bipyridine, displays keto-enol tautomerism in solution. This tautomeric equilibrium was studied by NMR and UV-Vis spectroscopy in various solvents, and the results were compared with the ones obtained through DFT calculations. The second ligand was obtained by an unusual oxidation of the phenanthroline unit of a pinene-phenanthroline derivative. This compound exists as a single tautomer in solution and aggregates both in solution (as observed by NMR) and in the solid state through H-bonding as observed by X-ray structure determination and confirmed by DFT studies.

Synthesis, X-ray crystal structure and DFT studies of cobalt(II) and vanadium(V) complexes with N,N,O-tridentate aroyl-hydrazone based ligand

2018 ◽  
Vol 71 (1) ◽  
pp. 89-103 ◽  
Author(s):  
Mir Abolfazl Naziri ◽  
Ertan Sahin ◽  
Nurgul Seferoglu ◽  
Behrouz Shaabani
Keyword(s):  
Crystal Structure ◽  
Dft Studies ◽  
X Ray

Experimental (X-ray Diffraction, UV–Vis Spectroscopy) and DFT Studies of 1-Ethyl-3-methylquinoxaline-2-thione

2020 ◽  
Vol 94 (2) ◽  
pp. 360-369
Author(s):  
R. Benallal ◽  
H. Bougharraf ◽  
A. Aamoum ◽  
D. Mondieig ◽  
Ph. Negrier ◽  
...  
Keyword(s):  
Dft Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Vis Spectroscopy
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