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RISSolvent Effects on the Kinetics of Cycloaddition Reactions of 2,3- Dimethy butadiene and Diethylazodicarboxylate; A DFT Study
According to obtained data, difference in dipole moments of reactants and TS structure was used
to explain the solvent effect on the energy of activation for this cycloaddition reaction.
All TS structures have dipole moment lower than...
COMPUTATIONAL STUDY OF THE SOLVENTS EFFECTS ON THE HYDROGEN PEROXIDE SCAVENGING THE IN PRESENCE OF
The mechanism of oxidation of the ascorbic
acid by hydrogen peroxide have been investigated
by using the 6311++G(d,p) basis set of the density
functional theory (DFT) method at the B3LYP level
of ...
Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models
tThe tautomeric conversion of pyridazin-3(2H)-one 1 into pyridazin-3-ol 2 has been theoretically studiedusing density functional theory (DFT) methods at the B3LYP/6-311++G** level. Two mechanisms havebeen considered for ...
Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study
at the DFT-B3LYP/6-311++G(d,p) level of theory. The solvent effect is taken into account via the self-consistent reaction field (SCRF) method. The geometries of four possible tautomers of 5-amino-1,3,4-oxadiazole-2(3H)-one were optimized in the gas phase...
Implicit and explicit solvent effects on the selectivity of cycloaddition reaction of cyclopentadiene and methyl acrylate; a theoretical study
The product selectivity of the Diels–Alder reaction between cyclopentadiene and methyl acrylate has been studied through a solvent effect analysis by implicit and explicit solvent models. Two paths for this reaction have been proposed...
The role of solvent and structure in the kinetics of the excitons in Porphyrin-based hybrid solar cells
In this study, we investigated the rate of exciton formation and dissociation in TiO2/Si/porphyrins hybrid solar cells in different phases. Using different porphyrin-based donors in four sets, it was found the best hybrid ...
Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A 6 Theoretical Study on the [M(DFX)2]3- Nanostructures
A theoretical study was performed to evaluate the defersirox potency to chelate aluminum (Al) and gallium (Ga) as the toxic metals in biological systems. Deferasirox as an important class of chelators, which binds to the ...
Understanding the role of noncovalent interactions on the rate of some Diels-Alder reactions in different solvents
In this article, the role of noncovalent interactions (NCI) on four types of cycloaddition reactions in different solvents was investigated by employing quantum chemistry calculations.
For this purpose, explicit and ...
Solvent Effects on Intra/Intermolecular Charge Transfer in Indoloquinoxaline-Based Dyes
that each moiety of -D-2-A-π-A system has a specific effect on the photovoltaic properties. Solvent effect analysis shows that among ethanol, toluene, tetrahydrofuran, methylene dichloride, toluene is the preferred medium for intra/intermolecular charge...
Theoretical Study of the Solvent Effect on the Rate of the Keto-Enol Tautomerization
Theoretical study of the solvent effect on the rate of the Keto-Enol tautomerization has been done. Kinetic studies showed that transition state has larger dipole moment than reactant. It is also seen
that by increasing the activation diploe...