Paper Title:
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.

  Info
Periodical
Advanced Materials Research (Volumes 87-88)
Edited by
Lianxiang Ma, Chuangsheng Wang and Weimin Yang
Pages
130-133
DOI
10.4028/www.scientific.net/AMR.87-88.130
Citation
M. Zhang, Z. X. Huang, M. X. Shi, "Quantum Chemistry Theoretical Studies on Molecular Structures of Polybutadiene", Advanced Materials Research, Vols. 87-88, pp. 130-133, 2010
Online since
December 2009
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$32.00
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