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

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Abstract

The B3LYP and MP2 methods with 6-31G* basis set were used to predict the geometries of N, N-dimethylformamide (DMF) dimer and DMF–aromatic hydrocarbons interaction systems. A total of 10 conformers were obtained with no imaginary frequencies, respectively. The interaction energies of these binary mixtures have been obtained. The analyses of chelpg charge distribution and the atoms in molecules theory (AIM) were used to analyze the nature of the interaction. The results show the presence of hydrogen bonds between DMF and aromatic hydrocarbons. The interaction between DMF and benzonitrile is the strongest with the interaction energy of −21.58 kJ mol−1 (BSSE corrected), and the intensity order of interactions is DMF–benzonitrile: d2 > DMF–DMF: a2 > DMF–toluene: c1 > DMF–benzene: b2.

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Authors and Affiliations

  1. School of Chemical and Material Engineering, Southern Yangtze University, Wuxi, Jiangsu, 214122, China

    Yan-Yan Shan, Xiao-Hui Ren, Hai-Jun Wang & Wei-Bo Dong

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  1. Yan-Yan Shan
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  2. Xiao-Hui Ren
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  3. Hai-Jun Wang
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Correspondence to Hai-Jun Wang.

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Shan, YY., Ren, XH., Wang, HJ. et al. A theoretical study of the interactions between N, N-dimethylformamide and aromatic hydrocarbons. Struct Chem 18, 709–716 (2007). https://doi.org/10.1007/s11224-007-9209-3

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  • DOI: https://doi.org/10.1007/s11224-007-9209-3

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