A theoretical study of the interactions between N,N-dimethylformamide and xylenes

Abstract

The ab initio and density functional (DFT) methods were performed on binary systems of N,N-dimethylformamide (DMF) with xylenes (o-, or m-, or p-xylene), and seven stable configurations were obtained with no imaginary frequencies. To obtain the interaction energies of these complexes, single-point energy calculations with basis set superposition error (BSSE) correction were carried out at B3LYP/6-31G* and MP2/6-31G* levels. The structures, Chelpg (charges from electrostatic potentials using a gridbased method) charge distribution and bond characteristics of the mentioned complexes were calculated. The results indicated the presence of double C-HÁÁÁO hydrogen bonds between DMF and xylenes in these complexes and the interaction energies of hydrogen bonding between DMF and xylene systems decreased in the following sequence: DMFo-xylene: a1 [ DMF-m-xylene: b1 [ DMF-p-xylene: c1.

Interplay of thermochemistry and Structural Chemistry, the journal (volume 19, 2008) and the discipline

“…What follows is another theoretical study by Ren et al [94] on binary systems of N,N-dimethylformamide (DMF) with xylenes. CHELPG (charges from electrostatic potentials using a gridbased method) charge distribution and AIM (atom-in-molecule) theory analysis were performed to provide complementary information on the interactions.…”