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2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization
Yang, Wenhong1,2; Yi, Jun1,2; Ma, Zhifeng1,2; Sun, Wen-Hua1,2
2017-11-01
Source PublicationCATALYSIS COMMUNICATIONS
Volume101Pages:40-43
AbstractThe two dimensional quantitative structure -activity relationship (2D-QSAR) approach was used to investigate the catalytic activities for a date set of 58 2-azacyclyl-6-aryliminopyridylmetal complexes. Molecular descriptors were derived based on the optimized structure of complexes and selected by partial least square method (PLS). The final QSAR model containing 18 descriptors shows good predictive ability for the training set of 36 complexes (R-2 = 0.913, Q(2) = 0.873) and test set of 16 complexes (R-t(2) = 0.971). Then 20 new complexes were designed and predicted. The results indicate that the net charge on central metal and N atoms and also the bulky substituents are favor to the catalytic activities.
Keyword2d-qsar Modeling Catalytic Activity Transition Metal Complex Ethylene Oligomerization Molecular Design
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/41257
Collection工程塑料实验室
Affiliation1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Engn Plast, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, CAS Res Educ Ctr Excellence Mol Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Yang, Wenhong,Yi, Jun,Ma, Zhifeng,et al. 2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization[J]. CATALYSIS COMMUNICATIONS,2017,101:40-43.
APA Yang, Wenhong,Yi, Jun,Ma, Zhifeng,&Sun, Wen-Hua.(2017).2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization.CATALYSIS COMMUNICATIONS,101,40-43.
MLA Yang, Wenhong,et al."2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization".CATALYSIS COMMUNICATIONS 101(2017):40-43.
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