DFT calculations as a ligand toolbox for the synthesis of active initiators for ROP of cyclic esters

New heteroleptic zinc dimeric complexes bearing an aminophenolate ligand of a single-site initiator framework were synthesized and characterized by spectroscopic methods, X-ray analysis, and DFT calculations. The theoretical study, verified by the experimental data, explains the catalytic behaviour...

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Bibliographic Details
Published in:Dalton transactions : an international journal of inorganic chemistry 2017-04, Vol.46 (15), p.4929-4942
Main Authors: Jędrzkiewicz, D, Kantorska, D, Wojtaszak, J, Ejfler, J, Szafert, S
Format: Article
Language:English
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Summary:New heteroleptic zinc dimeric complexes bearing an aminophenolate ligand of a single-site initiator framework were synthesized and characterized by spectroscopic methods, X-ray analysis, and DFT calculations. The theoretical study, verified by the experimental data, explains the catalytic behaviour in the ROP of lactide in the examined zinc complexes. The presented simple DFT protocol constitutes a valuable method for the qualification of the ancillary ligand to rationally design new complexes to improve their catalytic activity.
ISSN:1477-9226
1477-9234
DOI:10.1039/c7dt00394c