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四氢化萘热解中甲基茚满生成机理的密度泛函计算

贾建波 ,  李风海 ,  曾凡桂 ,  郭红玉

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引用本文: 贾建波, 李风海, 曾凡桂, 郭红玉. 四氢化萘热解中甲基茚满生成机理的密度泛函计算[J]. 燃料化学学报, 2012, 40(10): 1188-1193. shu
Citation:  JIA Jian-bo, LI Feng-hai, ZENG Fan-gui, Guo Hong-yu. A DFT study on the mechanism of methyl indan formation in tetralin pyrolysis[J]. Journal of Fuel Chemistry and Technology, 2012, 40(10): 1188-1193. shu

四氢化萘热解中甲基茚满生成机理的密度泛函计算

    通讯作者: 曾凡桂,Tel:0351-6010468,E-mail:zengfangui@tyut.edu.cn。
  • 基金项目:

    国家自然科学基金(41072116, 40772097, 40572094, 90410018) (41072116, 40772097, 40572094, 90410018)

    国家自然科学青年基金(41102092,41002047) (41102092,41002047)

    高等学校博士学科点专项科研基金(20091402110002) (20091402110002)

    河南理工大学博士基金。 

摘要: 采用量子化学密度泛函方法对四氢化萘热解过程中甲基茚满的生成机理进行计算。结果表明,热解产物甲基茚满的主要存在形式是1-甲基茚满;其主要生成反应途径是,首先通过自由基和四氢化萘间的氢转移反应生成β-四氢化萘基,然后β-四氢化萘基上的氢化芳环经缩环反应生成1-甲基茚满。提高温度能促进1-甲基茚满生成反应的进行,但对其生成反应路径没有太大影响。

English

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  • 收稿日期:  2012-03-28
  • 网络出版日期:  2012-05-20
通讯作者: 陈斌, bchen63@163.com
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