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| Study on multimers and their structures in molecular association mixture | |
| 作者姓名： | YAMAGUCHI Yoshinori OZAKI Yukihiro |
| 作者单位： | 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 |
| 基金项目： | 国家自然科学基金;黄河水利委员会科研项目 |
| 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. |
| 收稿时间： | 24 November 2005 |
| 修稿时间： | 25 July 2006 |
Study on multimers and their structures in molecular association mixture |
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| YAMAGUCHI Yoshinori,OZAKI Yukihiro.Study on multimers and their structures in molecular association mixture[J].Science in China(Chemistry),2007,50(1):23-31. | |
| Authors: | Ni Yi Dou XiaoMing Zhao HaiYing Yin GuangZhong Yamaguchi Yoshinori Ozaki Yukihiro |
| Institution: | 1. Optical Engineering Institution, Shanghai Jiao Tong University, Shanghai 200240, China 2. Optical Engineering Institution, Shanghai Jiao Tong University, Shanghai 200240, China;Department of Chemistry, School of Science and Technology, Kwansei-Gakuin University, Sanda, Hyogo 669-1337, Japan 3. Suzhou No. 2 People's Hospital, Suzhou 215002, China 4. Consolidated Research Institute for Advanced Science and Medical Care, Waseda University, Japan 5. Department of Chemistry, School of Science and Technology, Kwansei-Gakuin University, Sanda, Hyogo 669-1337, Japan |
| 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. |
| Keywords: | (R)-1 3-butanediol multimer chemometrics density functional theory |
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