在线红外结合互信息最小独立成分分析对3,5-二氨基-1,2,4-三唑合成机理的研究
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- 英文论文题名：Investigating the synthesis mechanism of 3,5-diamino-1,2,4-triazole by on-line ATR-IR spectroscopy combined with MILCA method
- 论文作者：马俊秀 ; 高昕宇 ; 魏娇 ; 李华
- 英文论文作者：Junxiu Ma ; Xinyu Gao ; Jiao Wei ; Hua Li ; Institution of Analytical Science ; College of Chemistry & Materials Science ; Northwest University ; College of Chemistry and Chemical Engineering ; Xi'an Shiyou University
- 年：2016
- 作者机构：西北大学化学与材料科学学院分析科学研究所;西安石油大学化学与化学工程学院;
- 论文关键词：互信息最小独立成分分析 ; 在线傅里叶变换红外光谱 ; 密度泛函理论 ; 合成机理
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学
- 语种：中文
- 分类号：O626.26
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十五分会 ; 化学信息学与化学计量学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：187k
- 原文格式：D
- 会议级别：全国
摘要
应用在线红外技术结合互信息最小独立成分分析(mutual information least dependent component analysis,MILCA)研究3,5-二氨基-1,2,4-三唑的合成机理。首先通过在线红外技术获取整个反应过程的实时红外光谱,其次利用MILCA得到各组分纯物质的红外光谱图,然后根据物质官能团的变化推导反应机理。采用基于密度泛函理论的B3LYP法进一步验证反应中涉及到的中间体。结果表明,MILCA的计算结果与量化计算的结果较好符合,在线红外技术结合MILCA能够有效地用于研究化学合成机理。
The synthesis mechanism of 3,5-diamino-1,2,4-triazole(DAT) was investigated by on-line attenuated total reflection infrared(ATR-IR) spectroscopy combined with mutual information least dependent component analysis(MILCA).Firstly the three-dimensional diagram was obtained by on-line ATR-IR spectroscopy measured reaction process,then MILCA was used to directly estimate the spectrum of each component.The estimated IR spectra were used to deduce the reaction mechanism.The intermediates were further validated by the density functional theory(DFT) at B3 LYP level.The results by MILCA agree well with quantum chemical calculation,thus proved on-line ATR-IR spectroscopy combined with MILCA can be applied to study the chemical synthesis mechanism.
The synthesis mechanism of 3,5-diamino-1,2,4-triazole(DAT) was investigated by on-line attenuated total reflection infrared(ATR-IR) spectroscopy combined with mutual information least dependent component analysis(MILCA).Firstly the three-dimensional diagram was obtained by on-line ATR-IR spectroscopy measured reaction process,then MILCA was used to directly estimate the spectrum of each component.The estimated IR spectra were used to deduce the reaction mechanism.The intermediates were further validated by the density functional theory(DFT) at B3 LYP level.The results by MILCA agree well with quantum chemical calculation,thus proved on-line ATR-IR spectroscopy combined with MILCA can be applied to study the chemical synthesis mechanism.
引文
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[2]Stogbauer H.;Kraskov A.;Astakhov S.A.;Grassberger P.Phys.Rev.E.2004,70:066123.
[3]Monakhova Y.B.;Kuballa T.;Leitz J.;Lachenmeier D.W.Int.J.Anal.Chem.2011,2011:704795.
[2]Stogbauer H.;Kraskov A.;Astakhov S.A.;Grassberger P.Phys.Rev.E.2004,70:066123.
[3]Monakhova Y.B.;Kuballa T.;Leitz J.;Lachenmeier D.W.Int.J.Anal.Chem.2011,2011:704795.