Journal
JOURNAL OF STRUCTURAL CHEMISTRY
Volume 50, Issue 5, Pages 867-872Publisher
SPRINGER
DOI: 10.1007/s10947-009-0129-5
Keywords
surface area of molecules; Voronoi-Dirichlet polyhedra; Hirshfeld surface; van der Waals molecular models; intermolecular interactions
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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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