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Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge

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Abstract

The metal atom net charge correlation (MANCC) method was developed in prediction of catalyst activity of asymmetric late-transition metal complexes, 2-quinoxalinyl-6-iminopyridine Ni (II), 2-imino-1, 10-phenanthroline Co(II) and 2-methoxycarbonyl-6-iminopyridine Pd(II) complexes, from the net charge of the metal atom for ethylene polymerization. Dreiding force field was modified according to the X-ray diffraction data. We found that the asymmetric structure of the complexes resulted in a charge difference between two halogen atoms coordinated to the metal atom. In order to remove such contribution we introduced the effective charge Q eff, which was obtained by the charge equilibration (QEq) approach. The results verified the successful introduction of Q eff and showed that the catalytic activities of different complexes are related to central metal atom effective charge.

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Authors and Affiliations

  1. State Key Laboratory of Polymer Physics and Chemistry, Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

    BaoGen Duan & XiaoZhen Yang

  2. Department of Polymer Science and Engineering, University of Massachusetts Amherst, Amherst, MA, 01003, USA

    XiongFei Zhang & Shaw Ling Hsu

  3. Key Laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

    WenHua Sun

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  1. XiongFei Zhang
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  2. BaoGen Duan
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  5. XiaoZhen Yang
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Correspondence to XiaoZhen Yang.

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Supported by the National Natural Science Foundation of China (Grant Nos. 90612015, 20674090, and 20474073), and 973 Project (Grant No. 2004CB720606)

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Zhang, X., Duan, B., Sun, W. et al. Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge. Sci. China Ser. B-Chem. 52, 48–55 (2009). https://doi.org/10.1007/s11426-008-0112-6

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  • DOI: https://doi.org/10.1007/s11426-008-0112-6

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