Theoritical Studies on the Pyrolysis Mechanism of Pyridazine

Abstract

Abstract:

The pyrolysis mechanism of nitrogen element in pyridazine as a model compound of coal was investigated by density functional theory(DFT) method. The Mülliken populations, bond dissociation enthalpies and pyrolysis mechanism of title compound were calculated under the(U)B3LYP/6-31G(d,p) level. The single-point energy calculations were performed under the(U)B3LYP/6-311++G(d,p) level for the stationary and transition state structures of pyrolysis processes with the zero-point energy correction. It is shown that the N—N bond has the least population and bond dissociation enthalpy and there is not significant change of the bond dissociation enthalpy for title compound with the temperature increased. The ultimate pyrolysis products are HCN and acetylene according to the calculations. It is proved that NH3 maybe the secondary conversion product of HCN. The rate constants are obtained via Eyring transition-state theory in temperature range of 300—1900 K, the linear relationship between lnk and 1/T is identified.

Key words: Density functional theory, Pyridazine, Model compound, Pyrolysis mechanism, Rate constant

TrendMD:

HUANG Yu-Cheng, WANG Su-Fan*, JU Xue-Hai, DU Jin-Yan, ZHOU Tao, YE Shi-Yong. Theoritical Studies on the Pyrolysis Mechanism of Pyridazine[J]. Chem. J. Chinese Universities, 2009, 30(5): 1005.

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