Raman spectra and non-empirical calculations of dimethylformamide molecular clusters structure

Abstract

The article presents the results of a study on the formation of molecular clusters of dimethylformamide. The intermolecular interactions of isolated molecular clusters have been simulated by B3LYP/(6-31G++(d,p) method. It is shown that hydrogen bonding and resonant transfer of vibrational energy play an important role in the formation of molecular clusters by dimethylformamide molecules. Methyl and aldehyde groups of a DMF molecule act as proton donors in the formation of molecular clusters, CO is a strong acceptor. It was shown that in solutions of DMF with water, an H-bond is formed between the oxygen of NCOH group and the hydrogen atom of water.