Role of intermolecular interactions in formation of molecular clusters in liquid nitromethane and its solutions

Abstract

Nitromethane molecules have a large dipole moment (3.54 D), so there is a possibility of dipole-dipole aggregation for them. Ab initio calculations show an additional possibility of molecular interaction for the nitromethane molecules—hydrogen bonding. In particular, the formation of H-bond is observed in the case of nitromethane dimers. The hydrogen bonds of the NO…HС type are formed between an oxygen atom of a nitromethane group of one molecule and a hydrogen atom of the C-H group of the adjacent one. These interactions have a significant effect on the formation of molecular clusters of nitromethane.