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Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells
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Wiley-Liss Inc.
, 2019 , Article)
Quantum chemical calculations based on DFT are employed to study the electronic structure and binding affinity of chelators used in the removal of iron sulphide scales. Three chelating agents, EDTA, HEDTA, and DTPA, are ...
The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents
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NLM (Medline)
, 2019 , Article)
In this study, a D-A cycloalkanone (K1) has been investigated by steady state absorption and fluorescence in neat solvents and in three binary mixtures of nonpolar aprotic/polar protic, polar aprotic/polar protic, and polar ...
Synthesis, physico-chemical, hirschfield surface and DFT/B3LYP calculation of two new hexahydropyrimidine heterocyclic compounds
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Iranian Institute of Research and Development in Chemical Industries
, 2019 , Article)
Two new hexahydropyrimidine compounds were prepared in high yield by condensation of an equimolar amount of 1,3-diamine with 2-dipyridylketone at room temperature in dichloromethane. The desired hexahydropyrimidine structures ...
Design, structural, C–H….H–C supramolecular interactions and computational investigations of Cd(N∩N″)X2 complexes based on an asymmetrical 1,2-diamine ligand: physicochemical and thermal analysis
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Taylor and Francis Ltd.
, 2019 , Article)
Complexes [N∩N″CdX2] (X = Cl (1), I (2) and N∩N″ is N1,N1,N2-triethylethane-1,2-diamine) are reported. The desired complexes were prepared under identical synthetic conditions and characterized by ESI-MS, UV-vis, CHN-elemental ...
Computational exploration of the effect of molecular medium on the tautomerization of azo prodrug of 5-aminosalicylic acid
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Elsevier Inc.
, 2019 , Article)
The characterization of potential tautomerization of pharmaceutical materials has significant importance. Sulfasalazine (SSZ) is a prodrug that bears 5-aminosalicylic acid and pyridylamino-sulfonyl-phenyl moieties bridged ...
Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study
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Elsevier B.V.
, 2019 , Article)
Iron sulfide scale is a major challenge in the upstream section of the oil and gas industry. It is responsible for precipitate formation in tubulars, and it damages equipment. This leads to a loss in production. Mechanical ...
On the encapsulation of Olsalazine by ?-cyclodextrin: A DFT-based computational and spectroscopic investigations
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Elsevier B.V.
, 2019 , Article)
In this work, the supramolecular host-guest interaction of the prodrug Olsalazine (OLZ) and β-Cyclodextrin (β-CD) was examined experimentally and computationally. Experimentally, employing the UV–Vis spectroscopic method ...
Bimetallic palladium-supported halloysite nanotubes for low temperature CO oxidation: Experimental and DFT insights
(
Elsevier B.V.
, 2019 , Article)
The design and fabrication of novel metal-supported catalysts for energy conversion and heterogeneous catalysis is a pivotal theme. Herein, we present the synthesis of bimetallic palladium nanoalloys supported on halloysite ...