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Study on multimers and their structures in molecular association mixture

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【作者】 YAMAGUCHI Yoshinori； OZAKI Yukihiro；

【Author】 NI Yi 1 ,DOU XiaoMing 1,4 ,ZHAO HaiYing 1 ,YIN GuangZhong 2 ,YAMAGUCHI Yoshinori 3 &OZAKI Yukihiro 4 1Optical Engineering Institution,Shanghai Jiao Tong University,Shanghai 200240,China; 2Suzhou No.2 People’s Hospital,Suzhou 215002,China; 3Consolidated Research Institute for Advanced Science and Medical Care,Waseda University,Japan; 4Department of Chemistry,School of Science and Technology,Kwansei-Gakuin University,Sanda,Hyogo 669-1337,Japan

【机构】 Consolidated Research Institute for Advanced Science and Medical Care Waseda University； Japan； Department of Chemistry； School of Science and Technology； Kwansei-Gakuin University； Sanda； Hyogo 669-1337； Japan；

【摘要】 Self-association system of(R)-1,3-butanediol in dilute carbon tetrachloride(CCl4)solution is studied as a model of molecular association mixture.Analysis methods including FSMWEFA(fixed-size moving window evolving factor analysis)combined with PCA(principal component analysis),SIMPLISMA (simple-to-use interactive self-modeling mixture analysis),and ITTFA(iterative target transformation factor analysis)are adopted to resolve infrared spectra of(R)-1,3-butanediol solution.Association number and equilibrium constant are computed.(R)-1,3-butanediol in dilute inert solution is determined as a monomer-trimer equilibrium system.Theoretical investigation of trimer structures is carried out with DFT(density functional theory),and structural factors are analyzed.更多还原

【Abstract】 Self-association system of(R)-1,3-butanediol in dilute carbon tetrachloride(CCl4)solution is studied as a model of molecular association mixture.Analysis methods including FSMWEFA(fixed-size moving window evolving factor analysis)combined with PCA(principal component analysis),SIMPLISMA (simple-to-use interactive self-modeling mixture analysis),and ITTFA(iterative target transformation factor analysis)are adopted to resolve infrared spectra of(R)-1,3-butanediol solution.Association number and equilibrium constant are computed.(R)-1,3-butanediol in dilute inert solution is determined as a monomer-trimer equilibrium system.Theoretical investigation of trimer structures is carried out with DFT(density functional theory),and structural factors are analyzed.更多还原

【关键词】 (R)-1； 3-butanediol； multimer； chemometrics； density functional theory；
【Key words】 (R)-1； 3-butanediol； multimer； chemometrics； density functional theory；

【基金】 the National Natural Science Foundation of China;the YellowRiver Water Conservancy Commission(Grant Nos.50239080 and 40271019)

【文献出处】 Science in China(Series B:Chemistry) ,中国科学(B辑:化学)(英文版) , 编辑部邮箱 ,2007年01期

【分类号】O621.2
【下载频次】25

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