Abstract
Equilibrium states of alkyloxybenzenes (1-methyl-3,5-dioxybenzene C1-AOB, 1-butyl-3,5-dioxybenzene C4-AOB, and 1-hexyl-3,5-dioxybenzene C6-AOB) and their complexes with water (H2O-C n -AOB, n = 1, 3, or 6) have been optimized by means of the DFT/ROB3LYP method. For various conformations, intermolecular energy profiles, and thermodynamic parameters of C n -AOB interaction with water have been calculated. The dissociation energy of the alkyloxybenzenes-water complexes has been calculated in the frame of the DFT/6-31G(2p,2d) method, and the alkyloxybenzenes hydrophobicity has been estimated.
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Original Russian Text © G.I. Kobzev, M.O. Sagida, A.N. Kazaeva, 2013, published in Zhurnal Obshchei Khimii, 2013, Vol. 83, No. 7, pp. 1065–1070.
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Kobzev, G.I., Sagida, M.O. & Kazaeva, A.N. Quantum-chemical study of alkyloxybenzenes hydrophobicity. Russ J Gen Chem 83, 1318–1323 (2013). https://doi.org/10.1134/S1070363213070037
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DOI: https://doi.org/10.1134/S1070363213070037