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论文类型：期刊论文

发表时间：2016-09-05

发表刊物：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录刊物：SCIE、EI、Scopus

卷号：116

期号：17

页面范围：1274-1280

ISSN号：0020-7608

关键字：bipyridine; iron; regioselectivity; polymerization; DFT

摘要：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.