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Probing the Solvent Shell with Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of Pt and Pt Anionic Complexes in Aqueous Solution.

Ab initio molecular dynamics (aiMD) simulations based on density functional theory (OFT) were performed on a set of five anionic platinum complexes in aqueous solution. pt nuclear magnetic shielding constants were computed with DFT as averages over the aiMD trajectories, using the two-component rela...

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Published in:Journal of the American Chemical Society Vol. 132; no. 10; pp. 3472 - 3484
Main Authors: Truflandier, Lionel A., Autschbach, Jochen
Format: Article
Published: American Chemical Society 3/17/2010
Subjects:
Density functionals
Platinum
Molecular dynamics
Anions
Magnetic shielding
Zeroth law of thermodynamics
Calculus of tensors
Online Access:View this record in EBSCOhost