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OALib Journal期刊
ISSN: 2333-9721
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柳林3#镜煤吡啶残煤大分子结构模型及分子模拟
, PP. 1300-1309
Keywords: 柳林3#镜煤吡啶抽提残煤,13cnmr,xps,化学位移,大分子结构模型,量子化学
Abstract:
？对柳林3#镜煤吡啶抽提残煤(llr)进行了13ccp/masnmr和xps分析,结合元素分析和工业分析,构建了其大分子模型。llr结构中芳香部分以蒽为主,脂肪结构主要以脂肪侧链的形式存在,氧原子分别以醚键、羟基和羰基形式存在,氮原子以吡咯和吡啶的形式存在。运用13cnmr预测软件acd/cnmrpredictor计算了大分子结构模型的13c化学位移。与实验13cnmr谱图相比较,对llr的大分子结构模型进行了修正,获得了13cnmr计算谱能和实验谱图吻合较好的大分子结构模型。采用分子模拟对llr化学结构模型进行能量优化,结果表明,大分子结构的能量按其大小排序主要为范德华能、键扭转能、键角能与键伸缩能。芳环之间的平行排列在该结构模型中占有很小的比例。最后通过添加周期性边界条件得到该煤的密度为1.22g/cm3。量子化学半经验方法(pm3)模拟结构表明,脂肪侧链中的c-c键较长,因而活性较高;边缘碳原子带有较多的负电荷,易于发生氧化反应;芳香碳原子所带电荷较少,稳定性很高。
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