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

作　　者：HSU Shaw Ling 

机构地区：[1]Department of Polymer Science and Engineering, University of Massachusetts Amherst

出　　处：《Science China Chemistry》2009年第1期48-55,共8页中国科学（化学英文版）

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

摘　　要：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 differ-ence between two halogen atoms coordinated to the metal atom.In order to remove such contribution we introduced the effective charge Qeff,which was obtained by the charge equilibration(QEq) approach.The results verified the successful introduction of Qeff and showed that the catalytic activities of different complexes are related to central metal atom effective charge.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 differ-ence between two halogen atoms coordinated to the metal atom.In order to remove such contribution we introduced the effective charge Qeff,which was obtained by the charge equilibration(QEq) approach.The results verified the successful introduction of Qeff and showed that the catalytic activities of different complexes are related to central metal atom effective charge.

关 键 词：ASYMMETRIC catalyst effective CHARGE force field MANCC QEq 

分 类 号：O643.3[理学—物理化学]