Density functional theory based study of the heat of polymerization of olefins

作者：Zhang, Q. -Z.; Liu, J. -L.; Yang, F.; Hao, X. -P.; Ke, C. -Y.; Pan, Q.; Zhang, X. -L.^*

来源：Bulgarian Chemical Communications, 2017, 49(1): 134-138.

• Heat of polymerization
• Density Functional Theory (DFT)
• B3LYP/6-31G
• Olefins

Density functional theory (DFT) at the B3LYP/6-31G level was used to compute the heat of polymerization of six olefins, namely, polypropylene (PP), 1,2-polybutadiene (1,2-LPB), poly-2-chloro-butadiene (CR), polyisoprene (IR), poly(isoprene-3,4) and poly(isoprene-1,2), by taking into account the previously determined system error. By comparing the calculated results to experimental data available in the literature for the first four polymers, the relative errors were found to be 0%, 1.66%, 2.04% and 1.20%, respectively, demonstrating that the method employed is able to calculate the heat of polymerization of olefins with reasonable accuracy and reliability. Based on the findings, the heats of polymerization for the other two polymers poly(isoprene-3,4) and poly(isoprene-1,2) were predicted to be -44.71 kJ center dot mol(-1) and -50.67 kJ center dot mol(-1), respectively.

• 出版日期2017
• 单位西安石油大学; 西京学院; 西安交通大学