The Experts below are selected from a list of 15354 Experts worldwide ranked by ideXlab platform
Yuwei Zhang - One of the best experts on this subject based on the ideXlab platform.
-
Theoretical study of resorufin Reduction Mechanism by NaBH4.
The journal of physical chemistry. B, 2014Co-Authors: Ping Song, Ruan Mingbo, Xiujuan Sun, Yuwei ZhangAbstract:In the current work, the whole Reduction Mechanism of resorufin by sodium borohydride (NaBH4) has been investigated completely using quantum chemical theory for the first time. The possible pathways for each step were considered as much as possible. The calculated results reveal that the Reduction Mechanism for resorufin undergoes a nucleophilic addition with BH4–, a synchronous proton abstraction from a carbon (C) atom, a protonation in a nitrogen (N) atom, and then a final hydrolysis process to obtain final reduced product dihydroresorufin. Interestingly, it was found that the protonation of N atom could induce a reduced product molecule with a Λ-type structure rather than a planar one, and the large alteration in geometry will induce different optical properties, such as fluorescent or nonfluorescent. More importantly, countercation Na+ and solvation effect of H2O play important roles in reducing the activation energy in elementary steps, and their stabilization effect has been confirmed by NBO analysi...
-
Theoretical Study of Resorufin Reduction Mechanism by NaBH4 B
The Journal of Physical Chemistry, 2014Co-Authors: Song Ping, Ruan Mingbo, Yuwei Zhang, Sun Xiujuan, Xu WeilinAbstract:In the current work, the whole Reduction Mechanism of resorufin by sodium borohydride (NaBH₄) has been investigated completely using quantum chemical theory for the first time. The possible pathways for each step were considered as much as possible. The calculated results reveal that the Reduction Mechanism for resorufin undergoes a nucleophilic addition with BH₄–, a synchronous proton abstraction from a carbon (C) atom, a protonation in a nitrogen (N) atom, and then a final hydrolysis process to obtain final reduced product dihydroresorufin. Interestingly, it was found that the protonation of N atom could induce a reduced product molecule with a Λ-type structure rather than a planar one, and the large alteration in geometry will induce different optical properties, such as fluorescent or nonfluorescent. More importantly, countercation Na⁺ and solvation effect of H₂O play important roles in reducing the activation energy in elementary steps, and their stabilization effect has been confirmed by NBO analysis. The detailed theoretical investigation for the Reduction reaction of resorufin by NaBH₄ will support some guidance for the similar Reduction reaction for organic compounds like aldehydes and ketones.
Xu Weilin - One of the best experts on this subject based on the ideXlab platform.
-
Theoretical Study of Resorufin Reduction Mechanism by NaBH4 B
The Journal of Physical Chemistry, 2014Co-Authors: Song Ping, Ruan Mingbo, Yuwei Zhang, Sun Xiujuan, Xu WeilinAbstract:In the current work, the whole Reduction Mechanism of resorufin by sodium borohydride (NaBH₄) has been investigated completely using quantum chemical theory for the first time. The possible pathways for each step were considered as much as possible. The calculated results reveal that the Reduction Mechanism for resorufin undergoes a nucleophilic addition with BH₄–, a synchronous proton abstraction from a carbon (C) atom, a protonation in a nitrogen (N) atom, and then a final hydrolysis process to obtain final reduced product dihydroresorufin. Interestingly, it was found that the protonation of N atom could induce a reduced product molecule with a Λ-type structure rather than a planar one, and the large alteration in geometry will induce different optical properties, such as fluorescent or nonfluorescent. More importantly, countercation Na⁺ and solvation effect of H₂O play important roles in reducing the activation energy in elementary steps, and their stabilization effect has been confirmed by NBO analysis. The detailed theoretical investigation for the Reduction reaction of resorufin by NaBH₄ will support some guidance for the similar Reduction reaction for organic compounds like aldehydes and ketones.
Ruan Mingbo - One of the best experts on this subject based on the ideXlab platform.
-
Theoretical study of resorufin Reduction Mechanism by NaBH4.
The journal of physical chemistry. B, 2014Co-Authors: Ping Song, Ruan Mingbo, Xiujuan Sun, Yuwei ZhangAbstract:In the current work, the whole Reduction Mechanism of resorufin by sodium borohydride (NaBH4) has been investigated completely using quantum chemical theory for the first time. The possible pathways for each step were considered as much as possible. The calculated results reveal that the Reduction Mechanism for resorufin undergoes a nucleophilic addition with BH4–, a synchronous proton abstraction from a carbon (C) atom, a protonation in a nitrogen (N) atom, and then a final hydrolysis process to obtain final reduced product dihydroresorufin. Interestingly, it was found that the protonation of N atom could induce a reduced product molecule with a Λ-type structure rather than a planar one, and the large alteration in geometry will induce different optical properties, such as fluorescent or nonfluorescent. More importantly, countercation Na+ and solvation effect of H2O play important roles in reducing the activation energy in elementary steps, and their stabilization effect has been confirmed by NBO analysi...
-
Theoretical Study of Resorufin Reduction Mechanism by NaBH4 B
The Journal of Physical Chemistry, 2014Co-Authors: Song Ping, Ruan Mingbo, Yuwei Zhang, Sun Xiujuan, Xu WeilinAbstract:In the current work, the whole Reduction Mechanism of resorufin by sodium borohydride (NaBH₄) has been investigated completely using quantum chemical theory for the first time. The possible pathways for each step were considered as much as possible. The calculated results reveal that the Reduction Mechanism for resorufin undergoes a nucleophilic addition with BH₄–, a synchronous proton abstraction from a carbon (C) atom, a protonation in a nitrogen (N) atom, and then a final hydrolysis process to obtain final reduced product dihydroresorufin. Interestingly, it was found that the protonation of N atom could induce a reduced product molecule with a Λ-type structure rather than a planar one, and the large alteration in geometry will induce different optical properties, such as fluorescent or nonfluorescent. More importantly, countercation Na⁺ and solvation effect of H₂O play important roles in reducing the activation energy in elementary steps, and their stabilization effect has been confirmed by NBO analysis. The detailed theoretical investigation for the Reduction reaction of resorufin by NaBH₄ will support some guidance for the similar Reduction reaction for organic compounds like aldehydes and ketones.
Elio Vianello - One of the best experts on this subject based on the ideXlab platform.
-
Role of proton transfer in the electrochemical Reduction Mechanism of salicylideneaniline
Journal of Electroanalytical Chemistry, 1997Co-Authors: Abdirisak Ahmed Isse, Ahmed Maye Abdurahman, Elio VianelloAbstract:Abstract The electrochemical Reduction Mechanism of salicylideneaniline has been investigated by cyclic voltammetry, controlled potential electrolysis and coulometry. The main Reduction product, characterised by HPLC, IR, 1H NMR in X-ray diffractometry, is an anionic dimer, present in two diastereoisomeric forms, together with the conjugate base of the substrate. The latter stems from an intermolecular proton transfer from the substrate to a basic Reduction intermediate. Kinetic analysis of the voltammetric results has allowed the electrode reaction Mechanism to be fully characterised, showing in particular that the rate-determining step is the coupling between two anionic radicals, promoted by intramolecular H-bridging.
-
A STUDY OF THE ELECTROCHEMICAL Reduction-Mechanism OF NI(SALOPHEN) IN DMF
Electrochimica Acta, 1992Co-Authors: Abdirisak Ahmed Isse, Armando Gennaro, Elio VianelloAbstract:The electrochemical Reduction Mechanism of Ni(II)(salophen), Ni(L), in DMF has been investigated by cyclic voltammetry and controlled potential electrolysis. The complex exhibits several redox processes. The first electron uptake, a ligand-based one-electron transfer at E° = −1.39 V vs sce, leads to the formation of a nickel(II) radical anion, [Ni(II)(L)]−, which rapidly dimerizes, giving rise to a product containing two Ni(L) units joined through a CC bond. The dimer [Ni(II)(L)]2−2 undergoes a nickel-centred reversible Reduction process occurring at E° = −2.25 V vs sce to give [Ni(I)(L)]4−2. The dianion dimer can also be oxidized irreversibly at ca −0.8 V to regenerate the original Ni(L) complex. At the highest sweep rates dimerization is hampered thus allowing the reversible Reduction of the primary radical anion to [Ni(I)(L)]2− to be observed.
Song Ping - One of the best experts on this subject based on the ideXlab platform.
-
Theoretical Study of Resorufin Reduction Mechanism by NaBH4 B
The Journal of Physical Chemistry, 2014Co-Authors: Song Ping, Ruan Mingbo, Yuwei Zhang, Sun Xiujuan, Xu WeilinAbstract:In the current work, the whole Reduction Mechanism of resorufin by sodium borohydride (NaBH₄) has been investigated completely using quantum chemical theory for the first time. The possible pathways for each step were considered as much as possible. The calculated results reveal that the Reduction Mechanism for resorufin undergoes a nucleophilic addition with BH₄–, a synchronous proton abstraction from a carbon (C) atom, a protonation in a nitrogen (N) atom, and then a final hydrolysis process to obtain final reduced product dihydroresorufin. Interestingly, it was found that the protonation of N atom could induce a reduced product molecule with a Λ-type structure rather than a planar one, and the large alteration in geometry will induce different optical properties, such as fluorescent or nonfluorescent. More importantly, countercation Na⁺ and solvation effect of H₂O play important roles in reducing the activation energy in elementary steps, and their stabilization effect has been confirmed by NBO analysis. The detailed theoretical investigation for the Reduction reaction of resorufin by NaBH₄ will support some guidance for the similar Reduction reaction for organic compounds like aldehydes and ketones.
