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Study on multimers and their structures in molecular association mixture

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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.

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Authors and Affiliations

  1. Optical Engineering Institution, Shanghai Jiao Tong University, Shanghai, 200240, China

    Ni Yi, Dou XiaoMing & Zhao HaiYing

  2. Suzhou No. 2 People’s Hospital, Suzhou, 215002, China

    Yin GuangZhong

  3. Consolidated Research Institute for Advanced Science and Medical Care, Waseda University, Japan

    Yamaguchi Yoshinori

  4. Department of Chemistry, School of Science and Technology, Kwansei-Gakuin University, Sanda, Hyogo, 669-1337, Japan

    Dou XiaoMing & Ozaki Yukihiro

Authors
  1. Ni Yi
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  2. Dou XiaoMing
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  3. Zhao HaiYing
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  4. Yin GuangZhong
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  5. Yamaguchi Yoshinori
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  6. Ozaki Yukihiro
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Corresponding author

Correspondence to Dou XiaoMing.

Additional information

Supported by the National Natural Science Foundation of China and the Yellow River Water Conservancy Commission (Grant Nos. 50239080 and 40271019)

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Ni, Y., Dou, X., Zhao, H. et al. Study on multimers and their structures in molecular association mixture. SCI CHINA SER B 50, 23–31 (2007). https://doi.org/10.1007/s11426-007-0019-7

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  • DOI: https://doi.org/10.1007/s11426-007-0019-7

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