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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Original Russian Text Copyright © 2005 by E. G. Tarakanova and G. V. Yukhnevich
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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 1, pp. 26–31, January–February, 2005.
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Tarakanova, E.G., Yukhnevich, G.V. Structure and stability of hydrogen fluoride complexes with N,N-dimethylformamide. J Struct Chem 46, 23–27 (2005). https://doi.org/10.1007/s10947-006-0004-6
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DOI: https://doi.org/10.1007/s10947-006-0004-6