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Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base
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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 ...
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. ...
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 ...
DFT investigation of H2S and SO2 adsorption on Zn modified MoSe2
(
Elsevier
, 2022 , Article)
Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H2S and SO2 molecules on pristine and Zn doped MoSe2 ...
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 ...
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 ...
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 ...