Quantum Chemistry Theoretical Studies on Molecular Structures of Polybutadiene

被引：0

作者：

Zhang, Ming ^{[1
]}

Huang, Zhixiong ^{[1
]}

Shi, Minxian ^{[1
]}

机构：

[1] Wuhan Univ Technol, Sch Mat Sci & Engn, Wuhan 430070, Peoples R China

来源：

ADVANCED POLYMER PROCESSING | 2010年 / 87-88卷

关键词：

polybutadiene; isomers; Density Function Theory;

D O I：

10.4028/www.scientific.net/AMR.87-88.130

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The Density Function Theory (DFT) method are employed to study the geometries of the polybutadiene (C(4)H(6)) (n) ( n=3, 4, 5)on the base of B3LYP/6-311+G in the paper. the polybutadiene have five isomers, including Cis-1, 4-polybutadiene, Trans-1, 4-polybutadiene, Isotacticl, 2-polybutadiene, Syndiotacticl, 2-polybutadiene, Atactic1, 2-polybutadiene. The molecular structures of each isomer were evaluated on the basis of single point energy with zero point vibration correction. The results show that the energies of polybutadiene varied with increase of molecular weight.

引用

页码：130 / 133

页数：4

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