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

Mandal, M.; Luke, A. M.; Dereli, B.; Elwell, C. E.; Reineke, T. M.; Tolman, W. B.; Cramer, C. J.
ACS Catal. 2019, 9, 885 (doi:10.1021/acscatal.8b04540).

Computational screening of a series of aluminum complexes for their activity in the ring-opening transesterification polymer-ization (ROTEP) of ε-caprolactone (CL) was performed using a "framework distortion energy" (FDE) hypothesis. A new {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.