Ab Initio Calculation of Aqueous Aluminum and Aluminum−Carboxylate Complex Energetics and 27Al NMR Chemical Shifts

@inproceedings{Kubicki1999AbIC,
  title={Ab Initio Calculation of Aqueous Aluminum and Aluminum−Carboxylate Complex Energetics and 27Al NMR Chemical Shifts},
  author={James D. Kubicki and and D. Sykes and Sabine E. Apitz},
  year={1999}
}
Al3+ hydrolysis in aqueous solution was modeled with ab initio calculations. Structural changes surrounding the cation as protons are removed from the initial Al3+(H2O)6 molecular cluster were predicted. A correlation of the model energy changes and experimental equilibrium constants for these reactions was also found. Calculations of the 27Al NMR chemical shift between the species Al3+(H2O)6 and [Al(OH)4]- were performed to test the feasibility of predicting 27Al NMR chemical shifts in aqueous… CONTINUE READING

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Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts

  • International journal of molecular sciences
  • 2012
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