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- Title
On methods to determine the surface areas of molecules.
- Authors
Prokaeva, M. A.; Baburin, I. A.; Serezhkin, V. N.
- 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.
- Subjects
SURFACE area; SOLID geometry; MOLECULES; POLYHEDRA; STATISTICAL correlation
- Publication
Journal of Structural Chemistry, 2009, Vol 50, Issue 5, p867
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-009-0129-5