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Ab Initio Study of the (DMF) m · (HCl) n (m, n = 0–2) Complexes

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Abstract

Based on the results of ab initio calculations (B3LYP, 6-31++G(d,p)), the structures and stability of the complexes DMFA · HCl, (DMF)2 · HCl, DFF · (HCl)2, and (DMF · HCl)2 are compared. In the complex with a 1 : 1 composition, DMF and HCl form a hydrogen bond of the molecular type. In the heterotrimers with compositions 1 : 2 and 2 : 1, the hydrogen bond noticeably strengthens. In the tetramer (DMF · HCl)2, the most pronounced proton transfer takes place and two quasi-symmetric hydrogen bridges O···H···Cl are formed and stabilize this complex. The results of calculations are compared with data on the structure of complexes between HCl and DMF obtained by crystal-structure XRD and vibrational spectroscopy in solutions.

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Authors and Affiliations

  1. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117907, Russia

    E. G. Tarakanova, O. Yu. Tsoi & G. V. Yukhnevich

  2. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, 119991, Russia

    I. S. Kislina & N. B. Librovich

Authors
  1. E. G. Tarakanova
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  2. O. Yu. Tsoi
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  3. G. V. Yukhnevich
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  4. I. S. Kislina
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  5. N. B. Librovich
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Tarakanova, E.G., Tsoi, O.Y., Yukhnevich, G.V. et al. Ab Initio Study of the (DMF) m · (HCl) n (m, n = 0–2) Complexes. Kinetics and Catalysis 45, 359–366 (2004). https://doi.org/10.1023/B:KICA.0000032169.38973.36

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  • DOI: https://doi.org/10.1023/B:KICA.0000032169.38973.36

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