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O-羟丙基-N-烷基壳聚糖合成的理论研究
Theorical study on synthesis of O-hydroxypropyl-N-methyl chitosan
摘要点击 75  全文点击 13  投稿时间:2018-04-09  修订日期:2018-05-04
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DOI编号  
中文关键词   壳聚糖  化学改性  密度泛函  自然布居分析  键级分析  前线轨道
英文关键词   chitosan  chemical modification  density functional theory (DFT)  natural population analysis  Wiberg bond index  frontier molecular orbital (FMO)
基金项目   江苏省科技厅自然科学基金项目(BK20161166)
作者单位E-mail
孙婷婷 徐州工业职业技术学院化学工程学院 sunt@mail.xzcit.cn 
黄菊 徐州工程学院 281770895@qq.com 
郑绵冬 徐州工业职业技术学院化学工程学院  
祁娟 徐州工业职业技术学院化学工程学院  
王德堂 徐州工业职业技术学院化学工程学院  
中文摘要
    设计O-羟丙基-N-烷基壳聚糖合成路线,采用密度泛函理论的B3LYP/6-311+G(d,p)方法,对相关物种进行分子结构优化,所得构型均为稳定构型。对各阶段反应物分子的NBO电荷分布、键级进行模拟计算,讨论了分子的反应活性和反应位点。对各阶段反应物分子的前线轨道(FMO)进行模拟计算,分析计算结果,预测了实际反应可能发生的位点。本文研究结果为两亲性壳聚糖改性提供了一定的理论参考价值。
英文摘要
    The rout for synthesis of O-hydroxypropyl-N-methyl chitosan was designed. Utilizing B3LYP method at the level of 6-311+G(d,p), the molecular geometries of related species were optimized, and all the molecular geometries were validated to be stable. Based on the optimized geometry, the natural population analysis, the Wiberg bond index of reactants in each stage have been calculated with the density functional theory (DFT). According to the calculation results of the natural population analysis, the Wiberg bond index, the chemical reactivities and reaction sites were mainly discussed. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been calculated, too. According to concisely analyzing and discussing the calculation results, the actual reaction sites were predicted finally. The conclusion of this study can provide certain theorical information for the synthesis of amphiphilic chitosan.

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