Dendrimer−Tetrachloroplatinate Precursor Interactions. 1. Hydration of Pt(II) Species and PAMAM Outer Pockets

Density functional theory is used to investigate the structure and energetics of the tetrachloroplatinate anion and its hydrolysis products at several degrees of hydration, as well as those of outer dendrimer pockets hosting such species. The number of water molecules able to saturate an unprotonate...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-02, Vol.111 (5), p.932-944
Main Authors: Tarazona-Vasquez, Francisco, Balbuena, Perla B
Format: Article
Language:English
Subjects:
Anions - chemistry
Chlorides - chemistry
Dendrimers
Hydrolysis
Models, Chemical
Molecular Structure
Platinum - chemistry
Platinum Compounds - chemistry
Polyamines - chemistry
Sensitivity and Specificity
Spectrophotometry, Infrared - methods
Surface Properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Density functional theory is used to investigate the structure and energetics of the tetrachloroplatinate anion and its hydrolysis products at several degrees of hydration, as well as those of outer dendrimer pockets hosting such species. The number of water molecules able to saturate an unprotonated outer dendrimer pocket is found to be two, as inferred from calculated thermodynamic data. However, such a number could not be established for a protonated pocket where the dendrimer adopts a more open configuration. An analysis of possible pocket configurations is done on the basis of the orientations of the amide O atoms in the outer pockets. The effect of explicit water on the infrared spectra of the dendrimer pockets is reported and compared to experimental values.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp065014r