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Indexed by:期刊论文

Date of Publication:2016-09-05

Journal:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Included Journals:SCIE、EI、Scopus

Volume:116

Issue:17

Page Number:1274-1280

ISSN No.: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.