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学科主题: 有机化学
题名: Theoretical Investigation on the Mechanism and Design of Catalysts for Nitrolysis of Hexamine
其他题名: 对六亚甲基四胺硝解反应机理的理论研究及催化剂设计
作者: Shi LW(史良伟) ; Zhao G(赵刚) ; Zhang YZ(张亚竹) ; Zheng CW(郑昌武) ; Tan GM(覃光明) ; Lv J(吕剑)
通讯作者: 赵刚
刊名: Chin. J. Chem.
发表日期: 2010
卷: 28, 期:9, 页:1553-1558
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所; 陕西西安近代化学研究所
英文摘要: The mechanism of nitrolysis of hexamine (HA) by DFT method has been explored to understand the classical organic reaction and assist the design of new catalyst. The potential energy surface of NO2+ was firstly investigated. A reasonable configuration evolution of NO2+ during the process of its reaction with HA was figured out. The role of H+ and NH4+ for the nitrolysis of HA was analyzed and discussed. The route of nitrolysis reaction from HA to 1-acetoxylmethene-3-nitro-tetrazabicyclo[3,3,1] nonane intermediate is similar to that of acetylation of HA. The relative free energy calculation proves the priority of nitrolysis relative to acetylation. Two types of Lewis salts, M(OSO2CF3)(3) and M[N(SO2CF3)(2)](3) (M: Yb, Sm, Y, and Eu), are designed on the basis of discussed mechanism. The calculation for the key bond order in IM2[CH2R] model intermediates gives an indicator as the preferable catalyst. The experimental results support the theoretical conclusion.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000282998700007
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20783
Appears in Collections:中科院天然产物有机化学重点实验室_期刊论文

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Recommended Citation:
Shi LW,Zhao G,Zhang YZ,et al. Theoretical Investigation on the Mechanism and Design of Catalysts for Nitrolysis of Hexamine[J]. Chin. J. Chem.,2010,28(9):1553-1558.
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