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Computational structure characterization, nonlinear optical properties and antitumor activities of Nickel(II) complexes containing alkoxy-derived dicyandiamide ligands
(NISCAIR, 2021)
[Ni(dcda-O-Me)2]
2+ (1), [Ni(dcda-O-Et)2]
2+ (2), [Ni(dcda-O-nPr)2]
2+ (3), and [Ni(dcda-O-nBu)2]
2+ (4) complexes
(dcda-O-R is dicyandiamide ligands with alkoxy-derived) have been optimized in the gas phase at ...
Investigations substituent effect on structural, spectral and optical properties of phenylboronic acids
(2021)
Ortho- and para-substituent arylboronic acid are investigated. Geometric structure and structural proper- ties of these compounds are done. IR and NMR spectrum are calculated for the spectral characterizations. Contour ...
Experimental and Computational Investigation for (E)-2-hydroxy-5-(2- benzylidene) Aminobenzoic Acid Schiff Base as a Corrosion Inhibitor for Copper in Acidic Media
(2021)
The corrosion behavior of copper in 1 M HCl in the absence and presence of Hha ((E)-2-hydroxy-5-(2-benzylidene)
aminobenzoic acid) has been investigated experimentally and computationally. In this way, the electrochemical ...
Quantum chemical and molecular dynamic simulation studies for the identification of the extracted cinnamon essential oil constituent responsible for copper corrosion inhibition in acidified 3.0 wt% NaCl medium
(Elsevier, Şubat 2021)
The influence of the extracted cinnamon essential oil (CiO) on the copper corrosion resistance in acidified 3.0 wt% NaCl (pH = 2) medium was investigated by using electrochemical measurements and Scanning Electron Microscopy ...
Biologically active phthalocyanine metal complexes: Preparation, evaluation of α-glycosidase and anticholinesterase enzyme inhibition activities, and molecular docking studies
(Wiley, mart 2021)
In this study, preparation, as well as investigation of α-glycosidase and cholinesterase (ChE) enzyme inhibition activities of furan-2-ylmethoxy-substituted compounds 1–7, are reported. Peripherally, tetra-substituted ...
Synthesis and competitive 7 Li NMR studies of two morpholine-based ligands
(Elsevier, 2021)
7 Li NMR spectroscopy was used to investigation the stability, stoichiometry and thermodynamic infor- mation of a Li + complex with one known, N1-(2-morpholinoethyl)-N1-((pyridine-2-yl)methyl)propane- 1,3-diamine (A 1 ) ...
Experimental and in silico studies of dichloro- tetrakis (1H-pyrazole)-cobalt(II): Structural description, photoluminescent behavior and molecular docking
(2021)
A novel pyrazole-based Co(II) complex, namely dichloro-tetrakis(1H-pyrazole)-cobalt(II), was synthesized
and characterized. Its X-ray crystal structure showed that it crystallizes in the monoclinic C 2/ c space
group ...
In–Vitro Anticancer and Antibacterial Activities of Brominated Indeno[1,2-b]qinoline Amines Supported with Molecular Docking and MCDM
(chemistry europe, nisan 2021)
The present study describes mono substituted indeno[1,2-b]quinolines (3 a–c and 5) have much more antiproliferative potentials than positive controls against A549, HeLa, MCF7 and Hep3B cell lines (IC50 values 1.1–29.6 μg/mL) ...
New anti-viral drugs for the treatment of COVID-19 instead of favipiravir
(2021)
The SARS-CoV-2 virus is a major problem in the world right now. Currently, all the attention of
research centers and governments globally are focused on the investigation of vaccination studies and
the discovery of small ...
Scale factor database for the vibration frequencies calculated in M06-2X, one of the DFT methods
(2021)
Vibrational scale factors were determined for the M06-2X method. The calculated scale factors were supported
statistically. The main objective is to determine the concordance between frequencies. Descriptive statistics ...