From Molecule to Solid:
The Prediction of Organic Crystal Structures

A. V. Dzyabchenko

Karpov Research Institute of Physical Chemistry, ul. Vorontsovo pole 10, Moscow, 105064 Russia

e-mail: adz@cc.nifhi.ac.ru

Received January 31, 2008

Abstract—A method for predicting the structure of a molecular crystal based on the systematic search for a
global potential energy minimum is considered. The method takes into account unequal occurrences of the
structural classes of organic crystals and symmetry of the multidimensional configuration space. The programs
of global minimization PMC, comparison of crystal structures CRYCOM, and approximation to the distribu-
tions of the electrostatic potentials of molecules FitMEP are presented as tools for numerically solving the prob-
lem. Examples of predicted structures substantiated experimentally and the experience of author’s participation
in international tests of crystal structure prediction organized by the Cambridge Crystallographic Data Center
(Cambridge, UK) are considered.

DOI: 10.1134/S0036024408100075

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