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Polypeptoids synthesized from N‐substituted glycine N‐carboxyanhydrides (NNCAs) are widely applied in biological fields. The effect of side groups in NNCA polymerizations is a key to develop novel polypeptoids with complex topologies and constituents. In this work, density functional theory (DFT) calculations are employed to investigate the propagation of a series of alkyl substituted NNCAs with solvation...
The primary‐amine‐initiated polymerization of α‐amino acid N‐carboxyanhydride (NCA) is a widely‐used and promising way to synthesize polypeptide‐involved materials with various applications. The nucleophilic attack mechanism, also known as normal amine mechanism of ring opening reaction of NCA is investigated in detail by means of the DFT calculation in this work. Three steps, i.e., addition, ring...
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