A half-sandwich TaV dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity

2019 ◽  
Vol 75 (3) ◽  
pp. 248-254 ◽  
Author(s):  
Zdeněk Trávníček ◽  
Pavel Štarha ◽  
Michal Čajan ◽  
Zdeněk Dvořák
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Density Functional ◽  
In Vitro Cytotoxicity ◽  
X Ray Diffraction ◽  
Ovarian Carcinoma Cell Line ◽  
Functional Theory ◽  
Human Ovarian Carcinoma ◽  
Half Sandwich

A new electroneutral half-sandwich tantalum(V) dichlorido complex containing pentamethylcyclopentadienyl (Cp*) and the double-deprotonated version of the Schiff base 2-ethoxy-6-{(E)-[(2-hydroxyphenyl)imino]methyl}phenol (H2 L) as ligands, namely cis-dichlorido(2-ethoxy-6-{(E)-[(2-oxidophenyl)imino]methyl}phenolato-κ3 O,N,O′)(η5-pentamethylcyclopentadienyl)tantalum(V), [Ta(C10H15)(C15H13NO3)Cl2] or [Ta(η5-Cp*)(L)Cl2], has been prepared and thoroughly characterized by elemental analysis, IR and NMR spectroscopy, mass spectrometry, density functional theory (DFT) calculations and single-crystal X-ray diffraction. The molecular structure revealed that the TaV centre is coordinated by a η5-Cp* ligand, two monodentate chlorido ligands and one O,N,O′-tridentate L 2− ligand. The crystal structure is stabilized by C—H...C, C—H...Cl and C...C intermolecular interactions. Moreover, the complex shows notable in vitro cytotoxicity against the A2780 human ovarian carcinoma cell line, with IC50 = 14.4 µM, which is higher than that of the conventional platinum-based anticancer drug cisplatin (IC50 = 20.1 µM).

scholarly journals Design, synthesis, crystal structure, in vitro cytotoxicity evaluation, density functional theory calculations and docking studies of 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE inhibitors

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 154-167
Author(s):  
Naghmana Kausar ◽  
Shahzad Murtaza ◽  
Muhammad Nadeem Arshad ◽  
Rahman Shah Zaib Saleem ◽  
Abdullah M. Asiri ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Docking Studies ◽  
In Vitro Cytotoxicity ◽  
Methyl Anthranilate ◽  
Functional Theory ◽  
Design Synthesis

2-(Benzamido) benzohydrazide derivatives: synthesis from methyl anthranilate and application as potent anti-Alzheimer's agents.

On tungstates of divalent cations (III) – Pb5O2[WO6]

2020 ◽  
Vol 235 (8-9) ◽  
pp. 311-317
Author(s):  
Stephan G. Jantz ◽  
Florian Pielnhofer ◽  
Henning A. Höppe
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Quantum Chemical ◽  
Density Functional ◽  
Divalent Cations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
First Results ◽  
Electrostatic Calculations

Abstract${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ was discovered as a frequently observed side phase during our investigation on lead tungstates. Its crystal structure was solved by single-crystal X-ray diffraction ($P{2}_{1}/n$, $a=7.4379\left(2\right)$ Å, $b=12.1115\left(4\right)$ Å, $c=10.6171\left(3\right)$ Å, $\beta =90.6847\left(8\right)$°, $Z=4$, ${R}_{\text{int}}=0.038$, ${R}_{1}=0.020$, $\omega {R}_{2}=0.029$, 4188 data, 128 param.) and is isotypic with ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{Te}}_{6}\right]$. ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ comprises a layered structure built up by non-condensed [WO6]${}^{6-}$ octahedra and ${\left[{\text{O}}_{4}{\text{Pb}}_{10}\right]}^{12+}$ oligomers. The compound was characterised by spectroscopic measurements (Infrared (IR), Raman and Ultraviolet–visible (UV/Vis) spectra) as well as quantum chemical and electrostatic calculations (density functional theory (DFT), MAPLE) yielding a band gap of 2.9 eV fitting well with the optical one of 2.8 eV. An estimation of the refractive index based on the Gladstone-Dale relationship yielded $n\approx 2.31$. Furthermore first results of the thermal analysis are presented.

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.

scholarly journals Crystal Structure and Antitumor Activity of the Novel Zwitterionic Complex of tri-n-Butyltin(IV) with 2-Thiobarbituric Acid

2008 ◽  
Vol 2008 ◽  
pp. 1-5 ◽  
Author(s):  
Vasilios I. Balas ◽  
Sotiris K. Hadjikakou ◽  
Nick Hadjiliadis ◽  
Nikolaos Kourkoumelis ◽  
Mark E. Light ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thiobarbituric Acid ◽  
Wistar Rat ◽  
In Vitro Cytotoxicity ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
Polycyclic Aromatic ◽  
Zwitterionic Complex ◽  
Ir Spectroscopic

A novel tri-n-butyl(IV) derivative of 2-thiobarbituric acid (HTBA) of formula[(n-Bu)3Sn(TBA)⋅H2O](1) has been synthesized and characterized by elemental analysis and119Sn-NMR and FT-IR spectroscopic techniques. The crystal structure of complex1has been determined by single crystal X-ray diffraction analysis at 120(2) K. The geometry around Sn(IV) is trigonal bipyramidal. Threen-butyl groups and one oxygen atom from a deprotonated 2-thiobarbituric ligand are bonded to the metal center. The geometry is completed with one oxygen from a water molecule. Compound1exhibits potent, in vitro, cytotoxicity against sarcoma cancer cells (mesenchymal tissue) from the Wistar rat, polycyclic aromatic hydrocarbons (PAH, benzo[a]pyrene) carcinogenesis. In addition, the inhibition caused by1, in the rate of lipoxygenase (LOX) catalyzed oxidation reaction of linoleic acid to hyperoxolinoleic acid, has been also kinetically and theoretically studied. The results are compared to that of cisplatin.

scholarly journals New Pair of 2-Amino-naphthoxazoles Derived from β-Lapachone: Synthesis, Spectral Evaluation and Crystal Structure

2021 ◽  
Author(s):  
Leonardo Silva ◽  
Emanoel Hottes ◽  
Ari da Silva ◽  
Luan Freire ◽  
Guilherme Guedes ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Condensation Reaction ◽  
Correlation Coefficients ◽  
Basic Medium ◽  
Synthetic Approach ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Spectral Evaluation

This work describes a novel synthetic route for obtaining 2-amino-naphthoxazoles derived from β-lapachone, which consists of a condensation reaction between β-lapachone and thiourea in a basic medium. This synthetic approach can be seen as a potential route for obtaining 2-amino-oxazoles from quinones. The obtained amino-naphthoxazoles were characterized by spectroscopic techniques and the crystal structure of one of them was resolved by X-ray diffraction. The experimental results were compared to that obtained through density functional theory (DFT) calculations, revealing high correlation coefficients.

Density-functional-theory-predicted symmetry lowering from cubic to tetragonal in nickel hexacyanoferrate

2020 ◽  
Vol 53 (1) ◽  
pp. 117-126 ◽  
Author(s):  
Seyedayat Ghazisaeed ◽  
Md Minuddin ◽  
Heinz Nakotte ◽  
Boris Kiefer
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Measurements ◽  
Hydration Shell ◽  
Strong Support ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Nickel Hexacyanoferrate ◽  
Nickel Cation

Density-functional-theory (DFT) computations on a Prussian blue analogue (PBA), nickel hexacyanoferrate, Ni2+ 3[Fe3+(CN)6]2·nH2O, predict the existence of a tetragonal (P 4 m2) crystal structure that is energetically degenerate with the previously reported cubic (F 43m) structure for this PBA. The proposed tetragonal structure satisfies observations, such as X-ray diffraction and magnetic measurements, that have been reported previously. A van der Waals corrected exchange-correlation functional is used in the DFT+U computations for an improved description of hydrogen bonding. The results provide strong support for a revised and simplified crystallographic description of Ni2+ 3[Fe3+(CN)6]2·nH2O, and show how H2O molecules stabilize the crystal structure and affect its magnetic and electronic properties. The symmetry lowering in nickel hexacyanoferrate is attributed to the hydration shell of the interstitial nickel cation. Calculations strongly suggest a maximum of n = 7 interstitial H2O molecules per formula unit for nickel hexacyanoferrate at room temperature, and a higher water content at temperatures below T ≃ 200 K. Since the symmetry lowering relies on the presence of interstitial H2O molecules, this revised crystallographic description may be applicable more generally to the large class of F 43m-structured PBAs.

The crystal structure of Zr2NiD4.5

2006 ◽  
Vol 62 (6) ◽  
pp. 972-978 ◽  
Author(s):  
M. H. Sørby ◽  
A. E. Gunnæs ◽  
O. M. Løvvik ◽  
H. W. Brinks ◽  
H. Fjellvåg ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Neutron Diffraction Data ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Tetrahedral Sites ◽  
Powder Neutron Diffraction ◽  
Powder Neutron Diffraction Data

The crystal structure of Zr2NiD4.5 has been determined by a combination of synchrotron radiation powder X-ray diffraction, electron diffraction and powder neutron diffraction data. Deuterium ordering results in a triclinic supercell given by a super = 6.81560 (7), b super = 8.85137 (9), c super = 8.88007 (10) Å, αsuper = 79.8337 (8), βsuper = 90.0987 (9), γsuper = 90.3634 (9)°, which relates to the non-super unit cell as a super = −a, b super = −b − c, c super = −b + c. The centrosymmetric and fully ordered deuterium sublattice was determined by simulated annealing and Rietveld refinement. Deuterium was found to occupy three types of tetrahedral sites: two that are coordinated by four Zr atoms and one that is coordinated by three Zr atoms and one Ni atom. All D—D distances are longer than 2 Å. The feasibility of the crystal structure was supported by density functional theory calculations.

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