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RISSPIN STATE EFFECT ON THE QUANTUM-CHEMICAL REACTIVITY INDICES OF IRON(III)-DEFERIPRONE COMPLEXES
In this work, In order to determine the iron(III) spin state effects on the quantum-chemical reactivity indices of iron (III)-deferiprone complexes, density functional theory (DFT) calculations have been performed at the CAM-B3LYP/6-31G level...
Theoretical Design of the Cyclic Lipopeptide Nanotube as a Molecular Channel in the Lipid Bilayer, Molecular Dynamics and Quantum Mechanics Approach
In this article, cyclic peptide (CP) with lipid substitutions were theoretically designed. Dynamical behavior of the CP dimers and cyclic peptide nanotube (CPNT) without lipid substitutions in the solution (water and ...
Mechanism of 1,3‑ dipolar cycloaddition reactions of indan‑ 1‑ one enamines with aryl nitrile oxide: a DFT analysis
The mechanism (regioselectivity) of [3+2] cycloaddition reaction of indan-1-one enamines (1ad–1ce)
with aryl nitrile oxide (2) has been investigated by density functional theory-based reactivity indices and activation energy calculations at B...
Density functional theory study of the regio- and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4- phenyl-1-azetin and some substituted nitrile oxides
functional theory-based reactivity indices and activation energy calculations at B3LYP/6-31G(d,p) level of theory in the gas and solvent phase. Thermodynamic and kinetic parameters of the possible ortho/meta regioisomeric and endo/exo stereoisomeric pathways...
Theoretical evaluation of N-Alkylcarbazoles potential in hydrogen release
Alkyl chain effect (ethyl, propyl and butyl) on the dehydrogenation mechanism of H12-N-alkylcarbazoles has been investigated theoretically under various different conditions. Gibbs energies of activation of about 107.88 ...
Improvement in charge transfer dynamic of the porphyrin-based solar cells in water: A theoretical study
the quantum reactivity indices calculated by the density functional theory (DFT) and time-dependent (TD)-DFT methods. Based on the obtained data on the red shift and more intensity of the absorption peaks of the sensitizers, higher ability of harvesting light...
The investigation of the central metal effects on the porphyrin-based DSSCs performance; Molecular approach
In this work, we have investigated the insertion of the different metal atoms, -Ca, -Mg and -Zn, into the porphyrin-based dyes for access to more efficient photovoltaic processes in the dye-sensitized solar cells. The ...
1,3-Dipolar cycloaddition reactions between ethyl diazoacetate and substituted alkynes: A density functional theory study
of several theoretical approaches, activation energies,
frontier molecular orbital (FMO) theory, conceptual density functional theory reactivity indices and hard and soft acid and base theory. Potential energy surface analysis and intrinsic reaction...
Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone-ferric complex: DFT study
, more than the other possibilities. Finally, some probable
correlations between the quantum chemical reactivity indices of the complexes and solvent
polarity were considered. According to the obtained results, an enhancement in the...