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Mechanistic investigation and DFT calculation of the new reaction between S-methylisothiosemicarbazide and methyl acetoacetate
(Springer/Plenum Publishers, New York, 2013)
A study on the synthesis and mechanistical aspects of formation of 3-methyl-5-oxo-3-pyrazolin-1-carboxamide (MOPC) starting from S-methylisothiosemicarbazide hydrogen iodide and methyl acetoacetate was performed. In the ...
Structural aspects of 4-aminoquinolines as reversible inhibitors of human acetylcholinesterase and butyrylcholinesterase
(Elsevier Ireland Ltd, 2019)
Eight derivatives of 4-aminoquinolines differing in the substituents attached to the C(4)-amino group and C(7)were synthesised and tested as inhibitors of human acetylcholinesterase (AChE)and butyrylcholinesterase (BChE). ...
Antioxidant properties of selected 4-phenyl hydroxycoumarins: Integrated in vitro and computational studies
(Elsevier Ireland Ltd, Clare, 2014)
A study on the structure-activity relationship of three hydroxy 4-phenyl coumarins, carried out by employing a series of different chemical cell-free tests is presented. Different assays involving one redox reaction with ...
Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...
Effects of Ag+ ion doping on UV radiation absorption and luminescence profiles of fluorapatite nanomaterials obtained by neutralization method
(Polish Academy of Sciences, 2019)
In the present study we have analyzed effects of Ag+ ions doping on energetic profiles of nanophosphors materials based on fluorapatite crystal system. The UV radiation absorption and luminescence properties of monophase ...
CCDC 2009328: Experimental Crystal Structure Determination. Crystallographic data for "Synthesis, X-Ray Structures and Magnetic Properties of Ni(II) Complexes of Heteroaromatic Hydrazone"
(The Cambridge Crystallographic Data Centre (CCDC), 2020)
CUTBUR : bis(μ-azido-N1,N1)-diazido-bis(2-oxido-N,N,N-trimethyl-2-((1-(1,3-thiazol-2-yl)ethylidene)hydrazinylidene)ethan-1-aminium)-di-nickel tetrahydrate Space Group: P 21/c (14), Cell: a 13.2446(7)Å b 11.0402(6)Å c ...
Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction
(University of Pardubice, 2019)
A series of arylazo pyridone dyes was synthesized by changing the type of the substituent
group in the diazo moiety, ranging from strong electron-donating to strong electronwithdrawing
groups. The structural and electronic ...
What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?
(American Chemical Society (ACS), 2019)
In solid-state coordination chemistry, the coordination number of a metal center is not always unambiguously determined, as sometimes from the geometrical parameters it is not clear if ligands are directly bound to the ...
What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?
(Springer Nature, 2020)
To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition ...
What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?
(Springer Nature, 2020)
To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition ...