Search
Now showing items 1-10 of 12
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
(
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
(
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 ...
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 ...
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 ...
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 ...