Computational Prediction and Experimental Verification of ε‑Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand

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.