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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Publicado en:	Journal of the American Chemical Society Vol. 132; no. 10; pp. 3472 - 3484
Autores principales:	Truflandier, Lionel A., Autschbach, Jochen
Formato:	Artículo
Publicado:	American Chemical Society 3/17/2010
Materias:	Density functionals Platinum Molecular dynamics Anions Magnetic shielding Zeroth law of thermodynamics Calculus of tensors
Acceso en línea:	Ver este registro en EBSCOhost