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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 ...
Investigation of NH3 adsorption on noble metal modified MoSe2
(
Elsevier
, 2022 , Article)
Gas pollutants represent hazard for the quality of the ambient environment, thus, the development of sensitive and selective gas sensors is essential to monitor and maintain its decent quality. The adsorption of NH3 gas ...
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 ...
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 ...
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 ...
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 ...
Vanadium Carbide (V4C3) MXene as an Efficient Anode for Li-Ion and Na-Ion Batteries
(
MDPI
, 2022 , Article)
Li-ion batteries (LIBs) and Na-ion batteries (SIBs) are deemed green and efficient electrochemical energy storage and generation devices; meanwhile, acquiring a competent anode remains a serious challenge. Herein, the ...
Engineering the band gap of BN and BC2N nanotubes based on T-graphene sheets using a transverse electric field: Density functional theory study
(
Elsevier
, 2022 , Article)
A new class of nanotubes formed by rolling boron nitride (BN) and boron carbonitride (BC2N) sheets in the form of T-graphene is suggested in this work. The structural and electronic properties of these nanotubes, named ...
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 ...
The effect of doping MoSe2 by clusters of noble metals on its adsorption for NH3
(
Elsevier
, 2022 , Article)
The development of industrial activities is associated with negative impacts on the quality of the environment including emission of hazardous gases. Therefore, it is critical to produce sensitive and selective gas detectors ...