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Title:Predicting precursor size effects on organic cage formation with molecular dynamics
Author(s):Fuerste, Wade
Advisor(s):Zhang, Yang
Contributor(s):Hammes-Schiffer, Sharon
Department / Program:Chemistry
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):Porous organic cages
Molecular dynamics
Cage formation
Abstract:The recently developed porous organic molecular cage is a promising class of porous materials, which has already opened new ways for specific reaction environment development, molecular separation and storage, and catalysis. Creation of these small porous cage molecules is challenging because there is no consistent method to synthesize them in organic solvents. Harnessing the congregation capabilities of the cage-precursors in a systematically predictable fashion remains largely empirical. Herein, we use molecular dynamics simulation to predict the likelihood for the self-assembled cage-precursors to advance through each stage of the reaction. We found that with varying arm lengths of the organic precursor, precursors with shorter arm length are statistically more likely to complete these synthetic reactions. This knowledge is useful to guide the design of precursors for synthesizing new porous cages with desired structure.
Issue Date:2017-12-11
Rights Information:Copyright 2017 Wade Fuerste
Date Available in IDEALS:2018-03-13
Date Deposited:2017-12

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