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• W2214966089 startingPage "11150" @default.
• W2214966089 abstract "Modifications on the ligand environment of Milstein ruthenium(II) pincer hydride catalysts have been proposed to fine-tune the activation free energy, ΔG(⧧) for the key step of H2 elimination in the water splitting reaction. This study conducted at the B3LYP level of density functional theory including the solvation effect reveals that changing the bulky t-butyl group at the P-arm of the pincer ligand by methyl or ethyl group can reduce the ΔG(⧧) by a substantial margin, ∼ 10 kcal/mol. The reduction in the steric effect of the pincer ligand causes exothermic association of the water molecule to the metal center and leads to significant stabilization of all the subsequent reaction intermediates and the transition state compared to those of the original Milstein catalyst that promotes endothermic association of the water molecule. Though electron donating groups on the pyridyl unit of the pincer ligand are advantageous for reducing the activation barrier in the gas phase, the effect is only 1-1.4 kcal/mol compared to that of an electron withdrawing group. The absolute minimum of the electrostatic potential at the hydride ligand and carbonyl stretching frequency of the catalyst are useful parameters to gauge the effect of ligand environment on the H2 elimination step of the water splitting reaction." @default.
• W2214966089 created "2016-06-24" @default.
• W2214966089 creator A5012527124 @default.
• W2214966089 creator A5038103954 @default.
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• W2214966089 date "2015-11-17" @default.
• W2214966089 modified "2023-09-29" @default.
• W2214966089 title "Pincer Ligand Modifications To Tune the Activation Barrier for H₂ Elimination in Water Splitting Milstein Catalyst" @default.
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• W2214966089 doi "https://doi.org/10.1021/acs.inorgchem.5b01471" @default.
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