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

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.