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Papers by Mahmoud Ahmed Noaaman
Journal of Molecular Structure: THEOCHEM, 2009
N-Bromosuccinimide (NBS) is a brominating and oxidizing agent that is used as a source of bromine... more N-Bromosuccinimide (NBS) is a brominating and oxidizing agent that is used as a source of bromine. The proton affinities, the tautomeric forms and NABr bond dissociation of NBS have been computed using the B3LYP functional as implemented in the density functional approach. The electronic structures of all possible tautomeric forms of NBS have been thoroughly investigated. The keto form of NBS has been shown to be more stable than any other tautomeric forms. The geometries and relative energies for various stationary structures were determined. The results indicate clearly that O-site protonation is strongly favored over N-site protonation for the studied compound in case of mono-and di-protonation. The bond dissociation energies (BDEs), involving the formation of the bromine radical, cation, and anion, of the NABr bond have been investigated. The NABr BDE of the Br radical formation is lower than that of the Br anion or cation. These conclusions are in good agreement with the experimental results.
N-Bromosuccinimide (NBS) is a brominating and oxidizing agent that is used as a source of bromine... more N-Bromosuccinimide (NBS) is a brominating and oxidizing agent that is used as a source of bromine. The proton affinities, the tautomeric forms and NABr bond dissociation of NBS have been computed using the B3LYP functional as implemented in the density functional approach. The electronic structures of all possible tautomeric forms of NBS have been thoroughly investigated. The keto form of NBS has been shown to be more stable than any other tautomeric forms. The geometries and relative energies for various stationary structures were determined. The results indicate clearly that O-site protonation is strongly favored over N-site protonation for the studied compound in case of mono-and di-protonation. The bond dissociation energies (BDEs), involving the formation of the bromine radical, cation, and anion, of the NABr bond have been investigated. The NABr BDE of the Br radical formation is lower than that of the Br anion or cation. These conclusions are in good agreement with the experimental results.
Journal of Molecular Structure: THEOCHEM, 2009
N-Bromosuccinimide (NBS) is a brominating and oxidizing agent that is used as a source of bromine... more N-Bromosuccinimide (NBS) is a brominating and oxidizing agent that is used as a source of bromine. The proton affinities, the tautomeric forms and NABr bond dissociation of NBS have been computed using the B3LYP functional as implemented in the density functional approach. The electronic structures of all possible tautomeric forms of NBS have been thoroughly investigated. The keto form of NBS has been shown to be more stable than any other tautomeric forms. The geometries and relative energies for various stationary structures were determined. The results indicate clearly that O-site protonation is strongly favored over N-site protonation for the studied compound in case of mono-and di-protonation. The bond dissociation energies (BDEs), involving the formation of the bromine radical, cation, and anion, of the NABr bond have been investigated. The NABr BDE of the Br radical formation is lower than that of the Br anion or cation. These conclusions are in good agreement with the experimental results.
N-Bromosuccinimide (NBS) is a brominating and oxidizing agent that is used as a source of bromine... more N-Bromosuccinimide (NBS) is a brominating and oxidizing agent that is used as a source of bromine. The proton affinities, the tautomeric forms and NABr bond dissociation of NBS have been computed using the B3LYP functional as implemented in the density functional approach. The electronic structures of all possible tautomeric forms of NBS have been thoroughly investigated. The keto form of NBS has been shown to be more stable than any other tautomeric forms. The geometries and relative energies for various stationary structures were determined. The results indicate clearly that O-site protonation is strongly favored over N-site protonation for the studied compound in case of mono-and di-protonation. The bond dissociation energies (BDEs), involving the formation of the bromine radical, cation, and anion, of the NABr bond have been investigated. The NABr BDE of the Br radical formation is lower than that of the Br anion or cation. These conclusions are in good agreement with the experimental results.