Release Time:2019-03-13  Hits:

Indexed by: Journal Article

Date of Publication: 2016-09-05

Journal: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Included Journals: Scopus、EI、SCIE

Volume: 116

Issue: 17

Page Number: 1274-1280

ISSN: 0020-7608

Key Words: bipyridine; iron; regioselectivity; polymerization; DFT

Abstract: The regioselective polymerizations of isoprene and 3-methyl-pentadiene catalyzed by a cationic iron (II) complex bearing bipyridine ligand have been computationally studied. Having achieved an agreement between calculation and experiment, it is found that the open-shell unpaired 3d-electrons localize on Fe center rather than partially distribute on the redox-active bipyridine ligand. The steric effect plays a more important role in controlling the regioselectivity in comparison with electronic factors. The deformation energy is mainly contributed by monomer and Fe-alkyl moieties rather than the bipyridine ligands themselves, although noncyclopentadienyl ancillary ligands are often deformed in most insertion transition states for selective polymerization of olefin. (c) 2016 Wiley Periodicals, Inc.