ON METHODS TO DETERMINE THE SURFACE AREAS OF MOLECULES
M. A. Prokaeva, I. A. Baburin, V. N. Serezhkin
Keywords: surface area of molecules, Voronoi-Dirichlet polyhedra, Hirshfeld surface, van der Waals molecular models, intermolecular interactions
Pages: 905-910
Abstract
The known methods to determine the surface areas of molecules are discussed and a new method is proposed based on the molecule representation in the form of a molecular Voronoi-Dirichlet polyhedron. A linear correlation is found between the surface areas of molecules calculated using the molecular Voronoi-Dirichlet polyhedra and determined by the already known methods. The efficiency of the use of molecular Voronoi-Dirichlet polyhedra for the analysis of intermolecular interactions in crystal structures is demonstrated by concrete examples.
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