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RISEffect of t-butyl substitutions in β position on the enol-keto equilibrium and intramolecular hydrogen bond strength of β-dicarbonyl: A vibrational spectroscopy and DFT study
In the cis-enol forms, because of the spatial shape of the molecule, it is possible for hydrogen atom of the hydroxyl groups to lie at a suitable distance and proper orientation for encountering an intramolecular hydrogen ...
Effect of Particle Size on the Adsorption of carbon monoxide on Cobalt: A Density-Functional Theory Study
An enormous body of experimental data on the effect of the particle size of the active
component of a catalyst on the specific catalytic activity. This parameter is not related to the
total surface of the ...
Synthesis and Characterization of a Cobalt (II) Complex with N, N/, N// -Tris ( 2-pyrimidinyl) Dimethylentriamine
Cobalt complexes have been intensively studied during the last decade due to their huge impact in biological and catalysis applications. 1, 2 In the present work, [Co3(PDMT)Cl6] complex is synthesized in cyclohexanole under ...
Structure and vibrational assignment of bis(benzoylacetone)copper(II)
-diketonates of various metals have been used in the preparation of supported catalysts and as precursors of heterogeneous catalysts
[1,2]. In this paper we synthesized bis(benzoylacetonato)copper(II), Cu(BA)2, by ...
Theoretical study of the adsorption of carbon dioxide on nanostructured nickel catalysts
This process was introduced in 1928 for the first time, today, due to increased emission o greenhouse gas carbon dioxide in the industry as one of the chemical processes taking carbon dioxide considered. If the process is ...
Synthesis, spectroscopy, DFT and crystal structure investigations of 3-methoxy-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its Ni(II) and Mo(VI) complexes
Four new compounds, 3-methoxy-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone (H2L), (3-methoxy-2-hydroxybenzaldehyde S-ethyl-isothiosemicarbazonato-N,N0,O)-(1-methylimidazole)-nickel(II) (1), (3-methoxy-2-hydroxybenzaldehyde ...
A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li+, Na+, K+, and NH4+ cations
The complexation processes among Li?, Na?,K?, and NH4? cations with the macrocyclic ligand, 15-crown-5 (15C5) have been studied in acetonitrile–methanol binary mixtures at different temperatures using conductometric method. ...
The structure study of 1,3-diaryl-3H-benzo[f]chromenes
From the theoretical point of view, by considering the position of double bond
(C2=C3) with respect to the plane of the hetrocyclic ring and with respect to ph
groups, two isomer can be drawn for benzo[f]chromenes. ...
Structure of 2,4,5-triphenyl-1H-Imidazole and the substitution effect of F, Cl, and OH groups in para position of 2-Ph ring; A DFT study
Over the century, imidazoles have received significant attention due to their reactions and biochemical properties. Even today, research in
imidazole chemistry continues. Several substituted imidazoles are known as ...
DFT studies on the structure and intramolecular hydrogen bond strength in 1, 2-dibenzoylcyclopentadiene
The most interesting thing in metal complexes of β-diketones comes up from their applications in science and industry. These compounds are frequently used in preparation of supported catalysts as precursors of heterogeneous ...