Quantum Chemistry Theoretical Studies on Molecular Structures of Polybutadiene

Ming Zhang; Zhi Xiong Huang; Min Xian Shi

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

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 87-88Quantum Chemistry Theoretical Studies on Molecular...

Quantum Chemistry Theoretical Studies on Molecular Structures of Polybutadiene

Abstract:

The Density Function Theory (DFT) method are employed to study the geometries of the polybutadiene （C4H6）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, Isotactic1, 2-polybutadiene, Syndiotactic1，2-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.

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Advanced Materials Research (Volumes 87-88)

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130-133

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.87-88.130

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Online since:

December 2009

Authors:

Ming Zhang, Zhi Xiong Huang, Min Xian Shi

Keywords:

Density Function Theory (DFT), Isomers, Polybutadiene

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