Investigation of hydration effects of dibenzodialkyl-18-crown-6 complexes with the potassium ion by the Monte-Carlo method

The hydration of the potassium complexes of dibenzo-18-crown-6, dibenzo-3,12-dibutyl-18-crown-6, and dibenzo-3,12-dioctyl-18-crown-6 has been investigated by the Monte Carlo method. The calculated values of the energies of interaction of water-cation of the metal complex, water -crown ether, and crown ether-cation are pesented. The results of the calculations show that the investigated potassium complexes of the dialkylsubstituted DB18C6 interact with the aqueous phase much more strongly than the potassium complex of DB18C6. This can lead to the additional structurization of the hydrate shell and, as a result of this, to a decrease in S⁰ of complex formation and in the stability of the complexes with the increasing number of CH₂ groups in the alkyl derivatives of DB18C6.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 26, No. 2, pp. 238–241, March–April, 1990.