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M T Rodgers - One of the best experts on this subject based on the ideXlab platform.
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influence of the d orbital occupation on the nature and strength of Copper Cation π interactions threshold collision induced dissociation and theoretical studies
Physical Chemistry Chemical Physics, 2007Co-Authors: Chunhai Ruan, Zhibo Yang, M T RodgersAbstract:Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies of a wide variety of Copper Cation–π complexes, Cu+(π-ligand), where π-ligand = benzene, flurobenzene, chlorobenzene, bromobenzene, iodobenzene, phenol, toluene, anisole, pyrrole, N-methylpyrrole, indole, naphthalene, aniline, N-methylaniline, and N,N-dimethylaniline. The primary and lowest energy dissociation pathway corresponds to the endothermic loss of the intact neutral π-ligand for all complexes except those to N-methylpyrrole, indole, aniline, N-methylaniline, and N,N-dimethylaniline. In the latter complexes, the primary dissociation pathway corresponds to loss of the intact ligand accompanied by charge transfer, thereby producing a neutral Copper atom and ionized π-ligand. Fragmentation of the π-ligands is also observed at elevated energies in several cases. Theoretical calculations at the B3LYP/6-311G(d,p) level of theory are used to determine the structures, vibrational frequencies, and rotational constants of these complexes. Multiple low-energy conformers are found for all of the Copper Cation–π complexes. Theoretical bond dissociation energies are determined from single point energy calculations at the B3LYP/6-311+G(3df,2p) level of theory using the B3LYP/6-311G(d,p) optimized geometries. The agreement between theory and experiment is very good for most complexes. The nature and strength of the binding in these Copper Cation–π complexes are studied and compared with the corresponding Cation–π complexes to Na+. Natural bond orbital analyses are carried out to examine the influence of the d orbital occupation on Copper Cation–π interactions.
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Influence of the d orbital occupation on the nature and strength of Copper Cation–π interactions: threshold collision-induced dissociation and theoretical studies
Physical Chemistry Chemical Physics, 2007Co-Authors: Chunhai Ruan, Zhibo Yang, M T RodgersAbstract:Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies of a wide variety of Copper Cation–π complexes, Cu+(π-ligand), where π-ligand = benzene, flurobenzene, chlorobenzene, bromobenzene, iodobenzene, phenol, toluene, anisole, pyrrole, N-methylpyrrole, indole, naphthalene, aniline, N-methylaniline, and N,N-dimethylaniline. The primary and lowest energy dissociation pathway corresponds to the endothermic loss of the intact neutral π-ligand for all complexes except those to N-methylpyrrole, indole, aniline, N-methylaniline, and N,N-dimethylaniline. In the latter complexes, the primary dissociation pathway corresponds to loss of the intact ligand accompanied by charge transfer, thereby producing a neutral Copper atom and ionized π-ligand. Fragmentation of the π-ligands is also observed at elevated energies in several cases. Theoretical calculations at the B3LYP/6-311G(d,p) level of theory are used to determine the structures, vibrational frequencies, and rotational constants of these complexes. Multiple low-energy conformers are found for all of the Copper Cation–π complexes. Theoretical bond dissociation energies are determined from single point energy calculations at the B3LYP/6-311+G(3df,2p) level of theory using the B3LYP/6-311G(d,p) optimized geometries. The agreement between theory and experiment is very good for most complexes. The nature and strength of the binding in these Copper Cation–π complexes are studied and compared with the corresponding Cation–π complexes to Na+. Natural bond orbital analyses are carried out to examine the influence of the d orbital occupation on Copper Cation–π interactions.
Chunhai Ruan - One of the best experts on this subject based on the ideXlab platform.
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influence of the d orbital occupation on the nature and strength of Copper Cation π interactions threshold collision induced dissociation and theoretical studies
Physical Chemistry Chemical Physics, 2007Co-Authors: Chunhai Ruan, Zhibo Yang, M T RodgersAbstract:Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies of a wide variety of Copper Cation–π complexes, Cu+(π-ligand), where π-ligand = benzene, flurobenzene, chlorobenzene, bromobenzene, iodobenzene, phenol, toluene, anisole, pyrrole, N-methylpyrrole, indole, naphthalene, aniline, N-methylaniline, and N,N-dimethylaniline. The primary and lowest energy dissociation pathway corresponds to the endothermic loss of the intact neutral π-ligand for all complexes except those to N-methylpyrrole, indole, aniline, N-methylaniline, and N,N-dimethylaniline. In the latter complexes, the primary dissociation pathway corresponds to loss of the intact ligand accompanied by charge transfer, thereby producing a neutral Copper atom and ionized π-ligand. Fragmentation of the π-ligands is also observed at elevated energies in several cases. Theoretical calculations at the B3LYP/6-311G(d,p) level of theory are used to determine the structures, vibrational frequencies, and rotational constants of these complexes. Multiple low-energy conformers are found for all of the Copper Cation–π complexes. Theoretical bond dissociation energies are determined from single point energy calculations at the B3LYP/6-311+G(3df,2p) level of theory using the B3LYP/6-311G(d,p) optimized geometries. The agreement between theory and experiment is very good for most complexes. The nature and strength of the binding in these Copper Cation–π complexes are studied and compared with the corresponding Cation–π complexes to Na+. Natural bond orbital analyses are carried out to examine the influence of the d orbital occupation on Copper Cation–π interactions.
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Influence of the d orbital occupation on the nature and strength of Copper Cation–π interactions: threshold collision-induced dissociation and theoretical studies
Physical Chemistry Chemical Physics, 2007Co-Authors: Chunhai Ruan, Zhibo Yang, M T RodgersAbstract:Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies of a wide variety of Copper Cation–π complexes, Cu+(π-ligand), where π-ligand = benzene, flurobenzene, chlorobenzene, bromobenzene, iodobenzene, phenol, toluene, anisole, pyrrole, N-methylpyrrole, indole, naphthalene, aniline, N-methylaniline, and N,N-dimethylaniline. The primary and lowest energy dissociation pathway corresponds to the endothermic loss of the intact neutral π-ligand for all complexes except those to N-methylpyrrole, indole, aniline, N-methylaniline, and N,N-dimethylaniline. In the latter complexes, the primary dissociation pathway corresponds to loss of the intact ligand accompanied by charge transfer, thereby producing a neutral Copper atom and ionized π-ligand. Fragmentation of the π-ligands is also observed at elevated energies in several cases. Theoretical calculations at the B3LYP/6-311G(d,p) level of theory are used to determine the structures, vibrational frequencies, and rotational constants of these complexes. Multiple low-energy conformers are found for all of the Copper Cation–π complexes. Theoretical bond dissociation energies are determined from single point energy calculations at the B3LYP/6-311+G(3df,2p) level of theory using the B3LYP/6-311G(d,p) optimized geometries. The agreement between theory and experiment is very good for most complexes. The nature and strength of the binding in these Copper Cation–π complexes are studied and compared with the corresponding Cation–π complexes to Na+. Natural bond orbital analyses are carried out to examine the influence of the d orbital occupation on Copper Cation–π interactions.
Zhibo Yang - One of the best experts on this subject based on the ideXlab platform.
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influence of the d orbital occupation on the nature and strength of Copper Cation π interactions threshold collision induced dissociation and theoretical studies
Physical Chemistry Chemical Physics, 2007Co-Authors: Chunhai Ruan, Zhibo Yang, M T RodgersAbstract:Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies of a wide variety of Copper Cation–π complexes, Cu+(π-ligand), where π-ligand = benzene, flurobenzene, chlorobenzene, bromobenzene, iodobenzene, phenol, toluene, anisole, pyrrole, N-methylpyrrole, indole, naphthalene, aniline, N-methylaniline, and N,N-dimethylaniline. The primary and lowest energy dissociation pathway corresponds to the endothermic loss of the intact neutral π-ligand for all complexes except those to N-methylpyrrole, indole, aniline, N-methylaniline, and N,N-dimethylaniline. In the latter complexes, the primary dissociation pathway corresponds to loss of the intact ligand accompanied by charge transfer, thereby producing a neutral Copper atom and ionized π-ligand. Fragmentation of the π-ligands is also observed at elevated energies in several cases. Theoretical calculations at the B3LYP/6-311G(d,p) level of theory are used to determine the structures, vibrational frequencies, and rotational constants of these complexes. Multiple low-energy conformers are found for all of the Copper Cation–π complexes. Theoretical bond dissociation energies are determined from single point energy calculations at the B3LYP/6-311+G(3df,2p) level of theory using the B3LYP/6-311G(d,p) optimized geometries. The agreement between theory and experiment is very good for most complexes. The nature and strength of the binding in these Copper Cation–π complexes are studied and compared with the corresponding Cation–π complexes to Na+. Natural bond orbital analyses are carried out to examine the influence of the d orbital occupation on Copper Cation–π interactions.
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Influence of the d orbital occupation on the nature and strength of Copper Cation–π interactions: threshold collision-induced dissociation and theoretical studies
Physical Chemistry Chemical Physics, 2007Co-Authors: Chunhai Ruan, Zhibo Yang, M T RodgersAbstract:Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies of a wide variety of Copper Cation–π complexes, Cu+(π-ligand), where π-ligand = benzene, flurobenzene, chlorobenzene, bromobenzene, iodobenzene, phenol, toluene, anisole, pyrrole, N-methylpyrrole, indole, naphthalene, aniline, N-methylaniline, and N,N-dimethylaniline. The primary and lowest energy dissociation pathway corresponds to the endothermic loss of the intact neutral π-ligand for all complexes except those to N-methylpyrrole, indole, aniline, N-methylaniline, and N,N-dimethylaniline. In the latter complexes, the primary dissociation pathway corresponds to loss of the intact ligand accompanied by charge transfer, thereby producing a neutral Copper atom and ionized π-ligand. Fragmentation of the π-ligands is also observed at elevated energies in several cases. Theoretical calculations at the B3LYP/6-311G(d,p) level of theory are used to determine the structures, vibrational frequencies, and rotational constants of these complexes. Multiple low-energy conformers are found for all of the Copper Cation–π complexes. Theoretical bond dissociation energies are determined from single point energy calculations at the B3LYP/6-311+G(3df,2p) level of theory using the B3LYP/6-311G(d,p) optimized geometries. The agreement between theory and experiment is very good for most complexes. The nature and strength of the binding in these Copper Cation–π complexes are studied and compared with the corresponding Cation–π complexes to Na+. Natural bond orbital analyses are carried out to examine the influence of the d orbital occupation on Copper Cation–π interactions.
Annemarie Albrechtgary - One of the best experts on this subject based on the ideXlab platform.
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a new molecular switch redox driven transloCation mechanism of the Copper Cation
Chemical Communications, 2002Co-Authors: Daniel Kalny, Mourad Elhabiri, Tamar Moav, Alexander Vaskevich, Israel Rubinstein, Abraham Shanzer, Annemarie AlbrechtgaryAbstract:We report the synthesis of a novel molecular switch based on a double-stranded ditopic ligand which operates through the CuII/CuI couple; the mononuclear cuprous and cupric complexes were characterised by absorption spectrophotometry; reversible motion of the Copper ion between the two binding sites is driven by an auxiliary oxidation and reduction reaction; the rate-limiting steps of this transloCation process were determined as well as the corresponding kinetic parameters.
Gamal K. Gomma - One of the best experts on this subject based on the ideXlab platform.
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Influence of Copper Cation on inhibition of corrosion for steel in presence of benzotriazole in sulfuric acid
Materials Chemistry and Physics, 1998Co-Authors: Gamal K. GommaAbstract:Abstract The concentration influence of benzotriazole on the electrochemical and corrosion behaviour of steel with and without a Copper Cation was studied potentiokinetically. It was found that benzotriazole increases the polarization resistance to a great extent. It was found that the Cu Cation, at a concentration of 10 −3 M, strongly inhibits the corrosion rate. The corrosion of the steel in 0.1 M H 2 SO 4 is appreciably reduced by benzotriazole in combination with the metallic Copper Cation, as a result of co-adsorption. At a higher concentration of Copper Cation ( 10 −2 M) in association with benzotriazole, the dissolution of steel is increased owing to the cathodic reduction of the Cation to metal, and the potential is shifted toward the electropositive direction. In the presence of benzotriazole and lower metallic Copper Cation concentrations ( 10 −4 M ), the potentials shift in the electronegative direction, indicating suppression of the cathodic reaction by co-joint adsorption of the inhibitor and metallic Cation. The kinetic and thermodynamic parameters were calculated at different temperatures. The negative temperature coefficient for corrosion inhibition is assuming that the corrosion reaction is no longer the simple metal/acid reaction, owing to adsorption retardation.
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effect of Copper Cation on electrochemical behaviour of steel in presence of imidazole in acid medium
Materials Chemistry and Physics, 1997Co-Authors: Mostafa H Wahdan, Gamal K. GommaAbstract:Abstract The influence of different concentrations of imidazole in the presence of 1 M sulphuric acid on electrochemical and corrosion behaviour of steel both with and without different concentrations of Copper Cation Cu++ was studied potentiokinetically. It was found that imidazole reduces the corrosion current, corrosion rate and increases the polarization resistance to a great extent. For each additive, the protective Cation was incorporated into the protective layer formed on the electrode surface during exposure to the tested solution. It was found that at a concentration of 10−4 M, Cu Cation strongly inhibited the corrosion rate. The corrosion of the steel in 1 M M2SO4 is appreciably reduced by imidazole in combination with metallic Copper Cation, as a result of coadsorption. At a higher concentration of the Copper Cation (10−3 M) in association with the inhibitor, the dissolution of the steel is increased owing to the cathodic reduction of the metallic Cation to metal. The increase in the corrosion rate is a result of Cationic reduction, and the potential is shifted towards electropositive direction, indicating a new anodic and cathodic polarization curve formation resulting from the deposition of the metal. In the presence of imidazole and lower metallic Copper Cation concentrations (10−5 M), the potentials shift in the electronegative direction, indicating suppression of the cathodic reaction by conjoint adsorption of the inhibitor and metallic Cation. The corrosion potential, corrosion current, corrosion rate, polarization resistance, as well as activation energy and thermodynamic parameters were calculated at different temperatures. The temperature coefficient for corrosion inhibition has a negative value which may be explained by assuming that the corrosion reaction is no longer the simple metal/acid reaction, but involves the adsorbed species directly.