Theoretical Calculations on Cation-capturing ofMacrocyclic Peptoid with Phenyl Rings in Main Chain

Abstract

Peptoids are of peptide mimetics whose side chains are located not on α-carbon atoms but on nitrogen atoms. Recently, a new class macrocyclic peptoid containing phenyl rings in the main chain has been developed, and an interesting ability of cation capturing was shown. In this paper, theoretical calculations are performed on the capturing of twin cations with phenyl rings of this new peptoid moiety. The importance of π-electron donation toward cations was then revealed.