Dendrimer-Tetrachloroplatinate Precursor Interactions. 2. Noncovalent Binding in PAMAM Outer Pockets
| Autor: | Perla B. Balbuena, Francisco Tarazona-Vasquez |
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| Rok vydání: | 2007 |
| Předmět: |
Anions
Dendrimers Spectrophotometry Infrared Tertiary amine Surface Properties Stereochemistry Platinum Compounds Protonation macromolecular substances Sensitivity and Specificity Onium Compounds Chlorides Global configuration Dendrimer Polyamines Molecule Physical and Theoretical Chemistry Platinum chemistry.chemical_classification Binding Sites Molecular Structure Hydrolysis Water Models Chemical chemistry Density functional theory Counterion |
| Zdroj: | The Journal of Physical Chemistry A. 111:945-953 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp065016b |
| Popis: | Density functional theory is used to investigate the complexation ability of dendrimer outer pockets--in both tertiary amine protonated and unprotonated scenarios--toward molecular guests, particularly tetrachloroplatinate(II) and its mono- and diaquated derivatives as well as competing counterions. The effect of the outer pocket (host) on the binding affinity of guest molecules is analyzed and it is found that is more feasible for the host to accept species, particularly charged ones, inside an unprotonated pocket rather than outside; unlike the protonated pocket where the opposite is more likely to occur. Conformational changes triggered by the hosting of particular guests can have an impact in the global configuration of the larger dendrimer the pockets are part of. |
| Databáze: | OpenAIRE |
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