Advanced optimisations of fac-mer and trans-meso isomers of Zr(3)(OiPr)2

Dataset

Description

Article title:

Zirconium complexes of bipyrrolidine derived Salan ligands for the isoselective polymerisation of rac-lactide

Authors:

Matthew D. Jones,* Stuart L. Hancock, Paul McKeown, Pascal M. Schäfer, Antoine Buchard, Lynne H. Thomas, Mary F. Mahon,* and John P. Lowe

DFT study: Computed free enthalpies of some potential isomers of a Zr(IV) meso-2,2’-bipyrrolidine-salan derived complex

Protocol: M06-2X /cc-pVTZ/ ECP28MDF/ SCRF=(cpcm,solvent= chloroform)

Content: Gaussian09 rev C.01 output files
Date made available6 Oct 2014
PublisherFigshare

Cite this

Buchard, A. (Creator), Jones, M. (Project Leader), McKeown, P. (Project Member). (6 Oct 2014): Advanced optimisations of fac-mer and trans-meso isomers of Zr(3)(OiPr)2, Figshare. 10.6084/m9.figshare.1190538