Akademik Veri Yönetim Sistemi
Journal of Molecular Liquids, cilt.439, 2025 (SCI-Expanded, Scopus)
Van der Waals volume (VVdW) is frequently used by theoretical and computational chemists as a parameter associated with many physicochemical properties of chemical systems. While many methods have been proposed for calculating this parameter, the number of studies on the development of effective methods and softwares on this subject continues to increase. In the present paper, firstly, we determined the functional group contributions in the light of the “Property Prediction from Structural Differences” (PPFSD) method. It is important to note that functional group contributions determined by us are equal or very close to the group contribution values determined by Bondi for simple functional groups. The method can be also used in the organic molecular systems including ring intersections in the structure. Van der Waals volumes of twenty one drugs are predicted in the light of PPFSD method. The comparisons made with the results of popular softwares and Abraham's method based on atomic and bond contributions show that our method provides results that are compatible with the data in the literature and enables fast and reliable calculation of van der Waals volumes of both small and complex organic molecules.