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

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• 作者：Zhao LEI^a ; Jing JIANG^a ; Gang-li ZHU^b ; Zhi-gang ZHAO^a ; Qiang LING^a ; Ping CUI^a ; ^{mhgcp@126.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：isopropanolysis ; lignite ; optimization ; density functional theory ; reaction mechanism
• 刊名：Journal of Fuel Chemistry and Technology
• 出版年：2016
• 出版时间：January 2016
• 年：2016
• 卷：44
• 期：1
• 页码：7-14
• 全文大小：3461 K

文摘

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.