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Ab initio and DFT calculations of three-body interactions in chiral mixtures

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Abstract

In order to elucidate the enthalpic stabilization of a 2-methyl-1,4-butanediol system (2M14BD) and a 3-chloro-1,2-propanediol (3C12PDO) system by mixing of each (R)- and (S)-enantiomers, three-body interaction energies are obtained by PW91/6-311G** and MP2/6-311G** level calculations. The differences between homochiral interactions and heterochiral interactions in a 3C12PDO system are found. On the other hand, in 2M14BD systems, very slight differences can be observed between the three-body interaction energies of the three ternary systems. Further, the relationship between excess enthalpies and chiral interactions is discussed.

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Authors and Affiliations

  1. Department of Biotechnological Science, Kinki University, 930 Nishimitani, Kinokawa-City, Wakayama, 649-6493, Japan

    M. Fujisawa

  2. Department of Chemistry, Kinki University, Kowakae, Higashi-osaka, 577-8502, Japan

    T. Kimura

Authors
  1. M. Fujisawa
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  2. T. Kimura
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Correspondence to M. Fujisawa.

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Fujisawa, M., Kimura, T. Ab initio and DFT calculations of three-body interactions in chiral mixtures. J Therm Anal Calorim 99, 71–73 (2010). https://doi.org/10.1007/s10973-009-0455-z

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  • DOI: https://doi.org/10.1007/s10973-009-0455-z

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