Molecular modeling as an auxiliary method in solving crystal structures based on diffraction techniques

Abstract

On the basis of a series of practical examples, the importance of molecular modeling in structure analysis is illustrated. The situations presented prove usefulness of modeling procedures in (1) solving difficult crystal structures, with orientational, partial disordering in particular; (2) explaining erroneously determined molecular structures and deriving the correct solutions; (3) determining long range order-disorder phenomena, for example, polytypism of intercalated layered structures; and (4) dealing with multicomponent guest species absorbed in porous crystal structures. It is believed that molecular modeling will soon become an intrinsic part of structure determination procedures using diffraction data. © 2010 Springer Science+Business Media B.V.