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Title:Reactive Sieving With M-Phenylene Ethynylene Foldamers: Effects of Structural Modification on Reactivity
Author(s):Smaldone, Ronald A.
Doctoral Committee Chair(s):Moore, Jeffrey S.
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):Chemistry, Organic
Abstract:In an attempt to further understand the nature of the host-guest interaction between mPE foldamers and the methylsulfonate esters used to study reactive sieving, a set of parameters for both the mPE foldamer and the methylsulfonate guests were developed for CHARMM-based molecular dynamics simulations. A total of 14 simulations were performed (500 ps each) and the dihedral angles of the guest alkyl chains were monitored. It was found that many of the dihedral angles could adopt and maintain a gauche conformation during the course of the simulation. Furthermore, a correlation between a number of gauche configurations in the alkyl chain and the relative rate of methylation was observed. Although the sample size and simulation time were too small to make any strong conclusions, these parameters provide a starting point for more sophisticated and lengthy simulations.
Issue Date:2008
Description:114 p.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2008.
Other Identifier(s):(MiAaPQ)AAI3337926
Date Available in IDEALS:2015-09-28
Date Deposited:2008

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