Structure and stability of hydrogen fluoride complexes with N,N-dimethylformamide |
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Authors: | E G Tarakanova G V Yukhnevich |
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Institution: | (1) N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow |
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Abstract: | The structure, stability, and paths of formation of 11 (HF)m(DMF)n heterocomplexes (m = 1–4, n = 1, 2) were studied in terms of the B3LYP/6-31++G(d, p) density functional calculation. The results of this calculation suggest that: a) addition of hydrogen fluoride molecules to the (HF)mDMF cyclic fragment is the basic tendency in complex formation in the HF-DMF system; b) data about the structure and properties of stable molecular forms that prevail in N,N-dimethylformamide solutions of hydrogen fluoride can be obtained by quantum chemical calculations for (HF)mDMF complexes (m = 5–10). |
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Keywords: | hydrogen fluoride N N-dimethylformamide DMF solutions of HF structure of heterocomplexes hydrogen bond proton transfer |
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