Theoretical estimation of the sublimation enthalpy of azoles

The crystal structures of number of azoles were modeled using the quantum chemical and Atom-Atom potential methods. The crystal packing was carried out by the local minimization of the crystal structure in the experimental space group, for which purpose the energy of the crystalline lattice was described by a set of van der Waals interactions in the form of the Buckingham 6-exp potential and Coulomb electrostatic interactions. The enthalpies of sublimation of the calculated and experimental crystals are satisfactorily consistent. The prediction for the compounds with earlier unknown enthalpies of sublimation was performed on the basis of the obtained data.