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

作者：Ren Xiao Hui; Wang Hai Jun^*; Shan Yan Yan; Dong Wei Bo

来源：Structural Chemistry, 2008, 19(2): 233-238.

DOI：10.1007/s11224-007-9277-4

• N,N-dimethylformamide
• xylene
• hydrogen bond
• ab initio and density functional methods
• Chelpg
• AIM

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 grid-based method) charge distribution and bond characteristics of the mentioned complexes were calculated. The results indicated the presence of double C-H center dot center dot center dot O 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: DMF-o-xylene: a1 > DMF-m-xylene: b1 > DMF-p-xylene: c1.

• 出版日期2008-4
• 单位江南大学