Title of article
3D-QSAR study of ansa-metallocene catalytic behavior in ethylene polymerization
Author/Authors
Cruz، نويسنده , , V.L. and Martinez، نويسنده , , S. and Martinez-Salazar، نويسنده , , J. and Polo-Cerَn، نويسنده , , D. and Gَmez-Ruiz، نويسنده , , S. and Fajardo، نويسنده , , M. and Prashar، نويسنده , , S.، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 2007
Pages
12
From page
4663
To page
4674
Abstract
ansa-Zirconocene complexes have been studied by Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR). Using the comparative molecular field analysis (CoMFA) method, the experimental results obtained for catalytic activity and polymer molecular weight have been successfully correlated with the steric and electrostatic 3D structural descriptors, which were calculated by density functional theory (DFT) methods.
Keywords
Ansa-zirconocene , 3D-QSAR , Polymerization
Journal title
Polymer
Serial Year
2007
Journal title
Polymer
Record number
1729814
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