Browsing Chemistry & Earth Sciences by Subject "DFT"
Now showing items 1-17 of 17
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A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue
( Elsevier B.V. , 2018 , Article)This work reports structure and stability of different tautomers of a newly-designed analogue of 1,10-phenanthroline-5,6-dione (the di-keto structure (DK) derived from 1H,8H-pyrrolo[3,2-g]indole (PI)) using quantum chemical ... -
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 ... -
Computational exploration of the effect of molecular medium on the tautomerization of azo prodrug of 5-aminosalicylic acid
( 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 ... -
Computational study on oxynitride perovskites for CO2 photoreduction
( Elsevier Ltd , 2016 , Article)The photocatalytic conversion of CO2 into chemical fuels is an attractive route for recycling this greenhouse gas. However, the large scale application of such approach is limited by the low selectivity and activity of the ... -
Density functional theory study on the catalytic dehydrogenation of methane on MoO3 (010) surface
( Elsevier , 2022 , Article)Methane conversion offers hydrocarbon building blocks of high market value, which are easier to transport than natural gas. Under non-oxidative conditions, the process can also produce clean hydrogen fuel. In this study, ... -
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 ... -
Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study
( 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 ... -
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 ... -
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. ... -
On the encapsulation of Olsalazine by ?-cyclodextrin: A DFT-based computational and spectroscopic investigations
( 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 ... -
One‐pot microwave‐assisted synthesis of water‐soluble pyran‐2,4,5‐triol glucose amine schiff base derivative: Xrd/hsa interactions, crystal structure, spectral, thermal and a DFT/TD‐DFT
( MDPI AG , 2021 , Article)The(3R,4R,6R)‐3‐(((E)‐2‐hydroxybenzylidene)amino)‐6‐(hydroxymethyl)tetrahydro‐2H-pyran‐2,4,5‐triol water‐soluble Glucose amine Schiff base (GASB‐1) product was made available by condensation of 2‐hydroxybenzaldehyde with ... -
Physicochemical Properties of Derivatives of N,N-Dimethylamino–cyclic–chalcones: Experimental and Theoretical Study
( Wiley-Blackwell , 2016 , Article)A series of three N,N-dimethyl-amino-cyclic-chalcones chromophores of the D-π-A type (1-3) where, (Donor= N,N-dimethyl-aniline) and Acceptor= indan-1-one (1), 3,4-dihydro-2H-naphthalen-1-one (2) and 3,4,5-tetrahydro-benz ... -
Synthesis of novel Cubane [Ni4(O∩O)4(OCH3)4(OOH)4] cluster: XRD/HSA-interactions, spectral, DNA-binding, docking and subsequent thermolysis to NiO nanocrystals
( Elsevier , 2020 , Article)Under liquid-state vibration ultrasonic mode, the Ni4(O∩O)4(OCH3)4(OOH)4 complex [O∩O-bidentate ligand = 4,4,4-trifluoro-1-phenylbutane-1,3-dione] was synthesized from metal precursor and ligand in 10% H2O2/MeOH media, as ... -
Synthesis, physico-chemical, hirschfield surface and DFT/B3LYP calculation of two new hexahydropyrimidine heterocyclic compounds
( 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 ... -
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 ... -
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 ... -
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 ...