title: Dendrimer-tetrachloroplatinate precursor interactions. 2. Noncovalent binding in PAMAM outer pockets.
abstract: 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.
authors.affiliation: Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843, USA.
authors.forename: Francisco
authors.initials: F
authors.lastname: Tarazona-Vasquez
authors.forename: Perla B
authors.initials: PB
authors.lastname: Balbuena
mesh_terms: D000838:Anions / Q000737:chemistry; D001665:Binding Sites; D002712:Chlorides / Q000737:chemistry*; D050091:Dendrimers; D006868:Hydrolysis; D008956:Models, Chemical; D015394:Molecular Structure; D009861:Onium Compounds / Q000737:chemistry; D010984:Platinum / Q000737:chemistry*; D017671:Platinum Compounds / Q000737:chemistry*; D011073:Polyamines / Q000737:chemistry*; D012680:Sensitivity and Specificity; D013055:Spectrophotometry, Infrared / Q000379:methods; D013499:Surface Properties; D014867:Water / Q000737:chemistry
chemical_list: D000838:Anions; D002712:Chlorides; D050091:Dendrimers; D009861:Onium Compounds; C104700:PAMAM Starburst; D017671:Platinum Compounds; D011073:Polyamines; D014867:Water; C036919:tetrachloroplatinate; D010984:Platinum; C027727:hydronium ion