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Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives
(2016-09-02)
Poly(3-hexylthiophene) (P3HT) is a common material used as electron donor element in active layers of organic solar cells. Previous studies have shown that is possible to improve the electronic properties of the P3HT through ...
Reorganization Energy upon Controlled Intermolecular Charge-Transfer Reactions in Monolithically Integrated Nanodevices
(2021-01-01)
Intermolecular electron-transfer reactions are key processes in physics, chemistry, and biology. The electron-transfer rates depend primarily on the system reorganization energy, that is, the energetic cost to rearrange ...
Predicting the reaction mechanism of nucleophilic substitutions at carbonyl and thiocarbonyl centres of esters and thioesters
(2012)
In nucleophilic substitution reactions at carbonyl centres, there are two possible channels. The first one occurs when the attack of nucleophilic agents takes place simultaneously with the departure of the nucleofuge. This ...
Predicting the reaction mechanism of nucleophilic substitutions at carbonyl and thiocarbonyl centres of esters and thioesters
(John Wiley & Sons, 2012)
In nucleophilic substitution reactions at carbonyl centres, there are two possible channels. The first one occurs when the attack of nucleophilic agents takes place simultaneously with the departure of the nucleofuge. This ...
Bond Fukui Functions As Descriptor of the Electron Density Reorganization in pi Conjugated Systems
(AMER CHEMICAL SOC, 2012-01-06)
The bond Fukui function is introduced and tested as a new reactivity index capable of predicting the evolution of bond breaking and formation processes during an organic reaction involving pi conjugated systems. As an ...
Bond Fukui Functions As Descriptor of the Electron Density Reorganization in π Conjugated Systems
(American Chemical Society, 2011-11-29)
The bond Fukui function is introduced and tested as a new reactivity index
capable of predicting the evolution of bond breaking and formation processes during an
organic reaction involving π conjugated systems. As an ...
Predicting the reaction mechanism of nucleophilic substitutions at carbonyl and thiocarbonyl centres of esters and thioesters
(John Wiley & Sons, 2012)
In nucleophilic substitution reactions at carbonyl centres, there are two possible channels. The first one occurs when the attack of nucleophilic agents takes place simultaneously with the departure of the nucleofuge. This ...
Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction
(2021-01-14)
Here, we demonstrate the feasibility of hybrid computational methods to predict the homogeneous electron exchange between the ferrocene and its oxidized (ferrocenium) state. The free energy for ferrocene oxidation was ...
Morphological alterations in the prostate stroma of rats submitted to chronic nicotine treatment
(Wiley-blackwellHobokenEUA, 2012)
Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis
(AMER CHEMICAL SOC, 2012)
The reaction mechanism of the hemiacetal formation from formaldehyde and methanol has been studied theoretically at the B3LYP/6-311+ +G(d,p) level. In addition to the study of the reaction between the isolated reactants, ...