Configuration study on the binary solvent mixture: MeOH-AcOH system

초록

In a pure solvent, a number of small clusters formed in the liquid. When two solvents are mixed together in a binary solvent, the number of homo- and hetero-clusters increases rapidly. In particular, the clusters of solvent molecules can influence various physical and chemical properties of the solvent. The structures of the clusters are quite diverse and not defined well in numerous solvents. In this work, several clusters in the methanol-acetic acid binary system were studied using the B3LYP/6-31+G(d) level of theory. Especially, we calculated all the possible isomers of homo-dimers and -trimers of methanol and acetic acid, respectively and hetero dimers and trimers of methanol-acetic acid mixture. All calculations were performed by Gaussian 09 package.