In the present article the theoretical calculation of thermodynamic parameters for the two main precipitation agents, potassium 2-ethylhexanoate and t-octylamine, employed by the pharmaceutical industry to obtain potassium clavulanate for clinical use, is described. The results obtained using the standard thermochemistry calculation in the Gaussian package and by calculation of the reactivity indexes of the reagents and products are compared. The calculated thermodynamic parameters indicate that the reactivity indexes present a better correlation with the experimentally obtained percentage yield. In addition, a series of additional precipitation agents that are also used in industrial procedures to obtain potassium clavulanate for clinical use, were compared. This was done to verify if any present, a priori, better properties than potassium 2-ethylhexanoate or t-octylamine. The consistency of the reactivity indexes calculated clearly suggests that the methodology employed can be used to screen future precipitation agents for possible use in the production of potassium clavulanate.

The present paper demonstrates the application of functional GGA hybrids, with long-range corrections, for the calculation of the electronic properties of artemisinin and two of its derivatives - artemether e artesunate. Due to the relatively large amount of data obtained, the statistical method of Principal Component Analysis was employed. The functionals of the WB97 family are observed to be the most appropriate for the determining of reactivity indexes, which are the principal descriptors that, probably, are associated with the antimalarial and anticancer properties of this group of molecules. In addition, it was also observed that all the functionals obtained satisfactorily describe the geometric properties of the studied.