FTIR studies and DFT calculations on the associative nature of methyl cellosolve in binary solutions with acetonitrile

摘要

From the FTIR spectral studies on neat acetonitrile (AN), methyl cellosolve (MCS) and their binary solutions at different compositions, (MCS)O - H center dot center dot center dot N(AN),(MCS methyl and/or methylene)C - H center dot center dot center dot N (AN) and(AN methyl)C - H center dot center dot center dot O (MCS hydroxyl and/or ethereal) heterointeractions have been identified. DFT calculations show that MCS multimerization and AN dimerization are through (MCS hydroxyl)O - H center dot center dot center dot O (etheric oxygen of MCS) and (AN methyl)C - H center dot center dot center dot N (AN) interactions, respectively. Two different geometries of 1:4 (AN: MCS) complexes and 1 type of 2:4 (AN: MCS) complex have been formed in the solutions. Of the three, 2:4 (AN:MCS) complex is the most stable one as suggested by the interaction energies. 2:4 complexation occurs in the binary solution in which AN concentration is one fourth of the MCS concentration. (C) 2020 Elsevier B.V. All rights reserved.