Estimation of Reactivity Based Upon Steric Factors: Amidization of Esters

Abstract

Using capabilities of the Molecular Modeling Analysis and Display System (MMADS), we examined and modeled the relative reactivities of i-butyl acetate and poly i-butyl methacrylate to amidization. Due to visualization and computational constraints, the polymer has been approximated as a tetramer. The amine is sterically constrained from reaching the reactive centers of the polymer/tetramer model but freely reacts with the analogous site in the monomer. This reaction is in agreement with experimental results using both the monomer and polymer of t-butyl acetate.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1988
Accession Number
ADA195802

Entities

People

  • George R. Famini
  • Joseph M. Leonard

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  • Edgewood Chemical Biological Center

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