Structural studies on the binary solvent mixture: propionic acid-water system

초록

In this work, several clusters in the propionic acid-water 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 propionic acid and water, respectively, and hetero dimers and trimers of propionic acid-water mixture. All calculations were performed by using the Gaussian 09 package