Jump to main content
Jump to site search


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

Author affiliations

Abstract

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.

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

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 01 Feb 2017, accepted on 06 Mar 2017, published on 07 Mar 2017 and first published online on 07 Mar 2017


Article type: Paper
DOI: 10.1039/C7DT00394C
Citation: Dalton Trans., 2017, Advance Article
  •   Request permissions

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

    D. Jędrzkiewicz, D. Kantorska, J. Wojtaszak, J. Ejfler and S. Szafert, Dalton Trans., 2017, Advance Article , DOI: 10.1039/C7DT00394C

Search articles by author