2013 Participants
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NAME: Hannah Bott

PROJECT TITLE: Probing a Complex Dissociation Energy Surface with Experimental and Theoretical Methods

Dendrimers are regularly branched polymers with a tree-like structure that can be tuned for size, shape, and chemical functionality. Due to unique physical and chemical properties, dendrimers have a wide range of potential applications and have several promising possibilities ranging from the use as chelating agents, chemical sensors, site-specific host-guest chemistry, to controlled gene and drug delivery systems.  The dendrimer branches form pores that can be used as selective gates to control accessibility to the interior cavities. Poly-propylene imine (PPI) dendrimers are monodisperse, hyper-branched polymers with a highly symmetric, hyper-branched structure. They are synthesized from a 1,4-diaminobutane core with propyl amine terminal and/or branching groups. Previous research has sought to examine the dissociative pathways of the first generation PPI dendrimer through the synthesis of both normal and isotopically labeled first generation PPI dendrimers, the use of kinetic experiments using Collision-Induced Dissociation (CID) mass spectrometry, and quantum calculations with Density Function Theory (DFT) and Complete Basis Set (CBS) methods. However, inconsistencies were found between theoretical calculations and experimental data. This research has been designed to find agreement between the theoretical and experimental data by continuing more highly accurate CBS quantum calculations and conducting kinetic experiments by use of CID mass spectrometry, consisting of ion production, state preparation, and state sampling experimental elements.  By applying this research scheme, both experimental and theoretical data for the dissociation pathways of the 1st generation PPI dendrimers should be concurrent.

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