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السجلات المعروضة 1 -- 10 من 34
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 ...
First principle investigation of H2Se, H2Te and PH3 sensing based on graphene oxide
(
Elsevier
, 2020 , Article)
Detecting toxic gases is of great importance to protect our health and preserve the quality of life. In this work, graphene (G) and graphene oxide with three different modifications (G–O, G–OH, and G–O–OH) have been used ...
TDDFT Investigation of the hybrid organic inorganic perovskite: CH 3 NH 3 PbC 3
(
Institute of Electrical and Electronics Engineers Inc.
, 2019 , Conference Paper)
Hybrid organic-inorganic metal perovskites (chemical formula: ABX3, A-organic cation, B-metal ion, X-halide) are the latest advancement for increasing efficiency in thin-film solar cells or Dye Solar Cells (DSC). They have ...
Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base
(
Springer Verlag
, 2017 , Article)
A new compound based on the D-π-A concept, where D = dimethylamino-phenyl and A = naphthoic acid, separated by an imine motif, was designed, synthesized and characterized. The spectral, energetics, and structural characteristics ...
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
(
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 ...
Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study
(
Elsevier
, 2021 , Article)
In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO2) gases. First, ...
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
(
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 ...
XRD/HSA, noncovalent interactions and influence of solvent polarity on spectral properties of dithiocarbazate schiff base and its cis-Cu(II) complex: Experimental and theoretical studies
(
Elsevier
, 2021 , Article)
A N,S-bidentate ligand (LH) was synthesized via the condensation of S-benzyldithiocarbazate with acetophenone. The produced Schiff base ligand was reacted with a copper(II) salt to yield a neutral cis-Cu(II) complex. The ...
Kinetic study of the thermo-oxidative decomposition of metformin by isoconversional and theoretical methods
(
Elsevier
, 2020 , Article)
The drug metformin is the most prescribed drug to treat type II diabetes and has been recently reported to have anticancer activities. Because of its wide use, its potential risk on the environment is extremely concerning. ...