Citation: LEI Zhao, JIANG Jing, ZHU Gang-li, ZHAO Zhi-gang, LING Qiang, CUI Ping. Investigation on the reactivity of isopropanol with lignite-related model compound[J]. Journal of Fuel Chemistry and Technology, ;2016, 44(1): 7-14. shu

Investigation on the reactivity of isopropanol with lignite-related model compound

LEI Zhao ¹ ,
JIANG Jing ¹ ,
ZHU Gang-li ² ,
ZHAO Zhi-gang ¹ ,
LING Qiang ¹ ,
CUI Ping ^1,*,,

1.
Anhui Key Laboratory of Coal Clean Conversion & Utilization, School of Chemistry and Chemical Engineering, Anhui University of Technology, Ma'anshan 243002, China
2.
State Key Laboratory for Oxo Synthesis and Selective Oxidation, Suzhou Research Institute of LICP, Lanzhou Institute of Chemical Physics (LICP), Chinese Academy of Sciences, Lanzhou 730000, China

Corresponding author: CUI Ping, mhgcp@126.com
Received Date: 12 August 2015
Revised Date: 17 November 2015

Fund Project: The project was supported by the National Natural Science Foundation of China 21176002The project was supported by the National Natural Science Foundation of China 21476001

Figures(12)

The isopropanolysis of lignite model compound was investigated using the density functional theory method. Firstly, thermodynamic properties were estimated. Secondly, the method combined the Hirshfeld population and the Fukui function was proposed to obtain the initial reactant configuration. Thirdly, the Linear Synchronous Transit method combined with the Quadratic Synchronous Transit method was developed to calculate the reaction pathway and simultaneously optimize the structures of reactant and product. It was observed that the calculated enthalpy was decreased with increasing temperature. Furthermore, the nucleophilic group was discovered. Moreover, it was proved that the isopropanol was the most active among the common alcohols, indicating that the isopropanolysis was exothermic and nucleophilic.
- isopropanolysis,
- lignite,
- optimization,
- density functional theory,
- reaction mechanism
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1.
沈阳化工大学材料科学与工程学院沈阳 110142