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DFT Study of Aluminium complexes of bipyrrolidine derived Salan ligands for the hetero- selective polymerisation of rac-lactide

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posted on 20.05.2015, 07:08 by Antoine Buchard

Article title:

Complexes of bipyrrolidine derived Salan ligands for the iso- and hetero- selective polymerisation of rac-lactide

Authors:

Matthew D. Jones,* Lauren Brady, Paul McKeown, Antoine Buchard, Pascal M. Schäfer, Lynne H. Thomas, Mary F. Mahon, Timothy J. Woodman and John P. Lowe

DFT study: Computed free enthalpies of the potential isomers of some  Al(IV) meso-2,2’-bipyrrolidine-salan derived complexes

Protocol: rwb97XD/6-311+G(d) (Al,N,O)-6-31g(d) (C,H)/cpcm=toluene/T=353.1K

Content: Gaussian09 rev C.01 output files

 

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