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

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, C--O 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.

Automated summary

The article discusses the mechanism of formation of molecular clusters of dimethylformamide, highlighting the important role of hydrogen bonding and resonant transfer of vibrational energy. The methyl and aldehyde groups in DMF act as proton donors during cluster formation, with C--O serving as a strong acceptor. Additionally, in solutions of DMF with water, hydrogen bonds are formed between the oxygen of the NCOH group and the hydrogen atom of water.