Novel trans-dioxorhenium complex with imidazo[1,2a]pyridine ligand – Synthesis, spectroscopic and electrochemical characterization, X-ray crystal structure and DFT calculations

Polyhedron ◽  
2012 ◽  
Vol 39 (1) ◽  
pp. 76-84 ◽  
Author(s):  
B. Machura ◽  
M. Wolff ◽  
D. Tabak ◽  
Y. Ikeda ◽  
K. Hasegawa
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Electrochemical Characterization ◽  
Pyridine Ligand ◽  
X Ray ◽  
Ligand Synthesis

First example of a 1:1 vanadium(IV)–citrate complex featuring the 2,2′-bipyridine co-ligand: Synthesis, X-ray crystal structure and DFT calculations

2013 ◽  
Vol 400 ◽  
pp. 107-114 ◽  
Author(s):  
Vida Jodaian ◽  
Masoud Mirzaei ◽  
Massimiliano Arca ◽  
M. Carla Aragoni ◽  
Vito Lippolis ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
X Ray ◽  
Citrate Complex ◽  
Ligand Synthesis

scholarly journals Crystal structure of tris(pyridine)(salicylaldehyde semicarbazonato(2-))cobalt(III)-trichloropyridinecobaltate(II) at 293 and 120K

2007 ◽  
Vol 72 (1) ◽  
pp. 63-71 ◽  
Author(s):  
Goran Bogdanovic ◽  
Vukadin Leovac ◽  
Ljiljana Vojinovic-Jesic ◽  
Biré-Spasojevic De
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Intermolecular Interaction ◽  
Complex Anion ◽  
Octahedral Geometry ◽  
Pyridine Ligand ◽  
Similar Composition ◽  
X Ray ◽  
Preferential Position

The crystal structure of [CoIII(L)(py)3][CoIICl3(py)] (H2L=salicylaldehyde semicarbazone)was determined by X-ray analysis based on two single crystal X-ray experiments performed at 120 K and 293 K, respectively. It was found that the pyridine ligand of the complex anion is disordered over two positions. The preferential position of this pyridine found at120Kwas explained in terms of the C-H...Cl intermolecular interaction between the tetrahedral [CoII(py)Cl3]- anions. The mer-octahedral geometry of the cation in the presented crystal structure was compared with previously published structures of similar composition, [CoIII(L1)(py)3]+[CoIICl3(py)]-?EtOH and [CoIII(LI)(py)3]+I3-(H2LI = salicylaldehyde S-methylisothiosemicarbazone). Although the tetrahedral [CoIICl3(py)]- anions possess the same charge, they mutually form different intermolecular interactions which can be realized either by C-H...Cl hydrogen bonds or by ?-? interactions between the pyridine rings.

Mono- and dioxido-vanadium(V) complexes of a tridentate ONO Schiff base ligand: Synthesis, spectral characterization, X-ray crystal structure, and anticancer activity

Polyhedron ◽  
2015 ◽  
Vol 93 ◽  
pp. 99-105 ◽  
Author(s):  
S. Yousef Ebrahimipour ◽  
Iran Sheikhshoaie ◽  
Anna Christin Kautz ◽  
Mojgan Ameri ◽  
Hamzeh Pasban-Aliabadi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Anticancer Activity ◽  
Schiff Base Ligand ◽  
Spectral Characterization ◽  
X Ray ◽  
Ligand Synthesis

La- and Lu-agardite – preparation, crystal structure, vibrational and magnetic properties

2020 ◽  
Vol 75 (1-2) ◽  
pp. 191-199
Author(s):  
Aleksandr M. Golubev ◽  
Eva Brücher ◽  
Armin Schulz ◽  
Reinhard K. Kremer ◽  
Robert Glaum
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Hexagonal Structure ◽  
Water Molecules ◽  
X Ray ◽  
Bond Lengths ◽  
Inner Diameter ◽  
Low Dimensional

AbstractPolycrystalline samples of La- and Lu-agardite with the composition RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) have been prepared and the structure of the products was determined by X-ray powder diffraction studies. The characterization has been complemented by Raman and UV/Vis spectroscopic, magnetic and TGA investigations. DFT calculations support the conclusions drawn from the experiments. The arsenates RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) are isostructural with the mineral mixite and crystallize with a hexagonal structure which contains ribbons of edge-sharing [CuO5] square-pyramids extending along the hexagonal axis. They are interconnected via (AsO4)3− groups to form hexagonal tubes of about 10 Å inner diameter. Such zeolite-like tubes host water molecules, which can be reversibly removed at moderate temperatures (T≈100°C). Like in mixite and YCu6(OH)6(AsO4)3 · 3 H2O, the Cu2+ cations in RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) exhibit low-dimensional antiferromagnetic properties, which are subject to changes in the Cu–O–Cu bond lengths and angles due to the lanthanide contraction.

An experimental and theoretical approach to the study of the properties of parabanic acid and related compounds: synthesis and crystal structure of diethylimidazolidine-2-selone-4,5-dione

2000 ◽  
Vol 78 (9) ◽  
pp. 1147-1157
Author(s):  
Massimiliano Arca ◽  
Francesco Demartin ◽  
Francesco A Devillanova ◽  
Francesco Isaia ◽  
Francesco Lelj ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Frontier Orbitals ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Related Compounds ◽  
Donor Character ◽  
Ft Raman

The syntheses of the first examples of selenoparabanic acid derivatives (dialkylimidazolidine-2-selone-4,5-dione, 3eR R = Me, Et, Bu) are presented along with the X-ray crystal structure determination of 3eEt. To gain an insight in the properties of parabanic acid derivatives on the basis of their electronic structures, we report the results of comparative hybrid-DFT calculations performed on parabanic, thioparabanic, and selenoparabanic acids (3aH, 3bH, and 3eH) and on their N,N' -dimethyl derivatives (3aMe, 3bMe, and 3eMe). Calculations show that the different nature of the frontier orbitals of 3aR compared to those of 3bR and 3eR, might account for the different reactivities of these compounds. Moreover, the weak donor character of 3bR and 3eR towards molecular di-iodine, estimated by FT-Raman measurements is in agreement with the calculated NBO-charge distribution.Key words: selenation, selenoparabanic derivatives, crystal structure, DFT calculations.

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