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Melanin
Published In

ACS Catalysis

Authors

Mukunda Mandal, Anna M. Luke, Büşra Dereli, Courtney E. Elwell, Theresa M. Reineke, William B. Tolman*, and Christopher J. Cramer*

Citation

Mandal, M.; Luke, A. M.; Dereli, B.; Elwell, C. E.; Reineke, T. M.; Tolman, W. B.; Cramer, C. J. Computational Prediction and Experimental Verification of ϵ-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand. ACS Catal. 2019, 9, 885–889. DOI: 10.1021/acscatal.8b04540.

Express Summary
  • Computational screening was performed to identify aluminum complexes with high activity in ring-opening polymerization (ROP) of ε-caprolactone.
  • An {N,N,N,N}-aluminum complex with a bis-indolide Schiff-base ligand was predicted to be efficient.
  • Prediction was tested and verified through synthesis and characterization of the complex and evaluation of its ROP reactivity.
Abstract

Computational screening of a series of aluminum complexes for their activity in the ring-opening transesterification polymerization (ROTEP) of ε-caprolactone (CL) was performed using a “framework distortion energy” (FDE) hypothesis. An {N,N,N,N}-aluminum complex with a bis-indolide Schiff-base ligand was predicted on the basis of that screening to be an efficient catalyst, and this prediction was tested and verified experimentally through the synthesis and characterization of the complex and evaluation of its ROTEP reactivity.

This Article Contains These Key Ideas
  • Idea-01.
  • Hypothesis-01.
  • Proof-01.

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