Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge |
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| Authors: | XiongFei Zhang BaoGen Duan WenHua Sun Shaw Ling Hsu XiaoZhen Yang |
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| Institution: | (1) State Key Laboratory of Polymer Physics and Chemistry, Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China;(2) Department of Polymer Science and Engineering, University of Massachusetts Amherst, Amherst, MA 01003, USA;(3) Key Laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China |
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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.
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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| Keywords: | asymmetric catalyst effective charge force field MANCC QEq |
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