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Alkanolysis simulation of lignite-related model compounds using density functional theory

机译：密度泛函理论模拟褐煤相关模型化合物的碱解

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摘要

Benzyloxybenzene (BOB), phenethoxybenzene (PEB), oxydibenzene (ODB), and anisole were selected as lignite-related model compounds (LRMCs). Theoretical simulation on the LRMC alkanolysis was conducted to understand the mechanism for lignite alkanolysis using density functional theory in terms of bond order, transition state (TS), charge distribution of TS, bond length, and activation energy (AE). The alkanolysis includes nucleophilic attack of the oxygen atom in an alkanol on the carbon atom in the oxygen-containing bridged bond (OCBB) of a LRMC, hydrogen transfer from OH in the alkanol to oxygen atom in the OCBB, and subsequent cleavage of the OCBB. According to the calculated AE, under the same conditions, the reactivities of the LRMCs toward alkanolysis decrease in the order: BOB ＞ anisole ＞ PEB ＞ ODB; for the same LRMC, ethanolysis proceeds much easier than methanolysis. The rate constant of BOB ethanolysis is ten times more than that of BOB methanolysis at the same temperature.
机译：选择了苄氧基苯（BOB），苯乙氧基苯（PEB），氧化二苯（ODB）和苯甲醚作为褐煤相关的模型化合物（LRMC）。进行了LRMC碱解的理论模拟，以利用密度泛函理论从键序，过渡态（TS），TS的电荷分布，键长和活化能（AE）的角度了解褐煤链烷烃的分解机理。烷醇分解包括链烷醇中的氧原子对LRMC含氧桥键（OCBB）中碳原子的亲核攻击，氢从链烷醇中的OH转移到OCBB中的氧原子以及随后的OCBB裂解。根据计算出的AE，在相同条件下，LRMCs对烷分解的反应性依次降低：BOB＞茴香醚＞ PEB＞ ODB。对于同一LRMC，乙醇分解比甲醇分解容易得多。在相同温度下，BOB乙醇分解的速率常数是BOB甲醇分解的速率常数的十倍。

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  • 来源
    《Fuel》 |2014年第15期|158-162|共5页
  • 作者

    Zhan-Ku Li; Zhi-Min Zong; Hong-Lei Yan; Yu-Gao Wang; Xian-Yong Wei; Da-Ling Shi; Yun-Peng Zhao; Chang-Lin Zhao; Zhu-Sheng Yang; Xing Fan;

  • 作者单位

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

    Key Laboratory of Coal Processing & Efficient Utilization (Ministry of Education), China University of Mining & Technology, Xuzhou 221116, Jiangsu, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Lignite-related model compounds; Oxygen-containing bridged bond; Alkanolysis simulation;

    机译：褐煤相关模型化合物;含氧桥键;碱解模拟;

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