Thermodynamic Functions of Formation
of Supramolecular Structures in Polymers Based
on Tetra(Methyl-o-Resorcylmethane) Derivatives

G. N. Al’tshuler, E. V. Ostapova, L. A. Sapozhnikova, and O. G. Al’tshuler

Institute of Coal and Coal Chemistry, Siberian Branch, Russian Academy of Sciences, Kemerovo, Russia

E-mail: sorbent@kemnet.ru

Abstract—Computer models of supramolecular ensembles based on tetra(methyl o-resorcylmethane) deriva-
tives were developed, which were used to calculate the thermodynamic functions of formation of these ensem-
bles in network polymers. Quantum-chemical calculations of the enthalpy of formation were performed for var-
ious conformations of tetra(methyl -resorcylmethane). The values of the enthalpy of formation were found to
be –1215 and –1257 kJ/mol for the linear and helical conformations of tetra(methyl -resorcylmethane) respec-
tively. A model process of formation of ensembles of the calixresorcinarenes with ammonium cations in a vac-
uum was examined. The interaction of the calixresorcinarene-containing polymer with aqueous solutions of
ammonium chloride and hydroxide was studied experimentally. The enthalpy changes for the model process
agree with the Gibbs energy change for the experimentally studied process.

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