ICCAS OpenIR
Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge
Zhang XiongFei2; Duan BaoGen1; Sun WenHua3,4; Hsu Shaw Ling2; Yang XiaoZhen1
2009
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume52Issue:1Pages:48-55
AbstractThe 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.
KeywordAsymmetric Catalyst Effective Charge Force Field Mancc Qeq
DOI10.1007/s11426-008-0112-6
Indexed BySCI
Language英语
WOS IDWOS:000262439700007
PublisherSCIENCE PRESS
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68660
Collection中国科学院化学研究所
Corresponding AuthorYang XiaoZhen
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Polymer Phys & Chem, Beijing 100190, Peoples R China
2.Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA
3.Chinese Acad Sci, Inst Chem, Key Lab Engn Plast, Beijing 100190, Peoples R China
4.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhang XiongFei,Duan BaoGen,Sun WenHua,et al. Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2009,52(1):48-55.
APA Zhang XiongFei,Duan BaoGen,Sun WenHua,Hsu Shaw Ling,&Yang XiaoZhen.(2009).Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge.SCIENCE IN CHINA SERIES B-CHEMISTRY,52(1),48-55.
MLA Zhang XiongFei,et al."Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge".SCIENCE IN CHINA SERIES B-CHEMISTRY 52.1(2009):48-55.
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