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Toxikologie und Gefahrstoffrecht

Crystal engineering - Chemistry beyond the molecule

F-Praktikum für Synthesechemie

Allgemeines chemisches Einführungspraktikum für Biochemiker

pix Lehrstuhl für Anorganische Chemie I
- Bioanorganische Chemie -

Dr. Klaus Merz
Entdeckungen 1 Entdeckungen 2 Entdeckungen 3 Entdeckungen 4 Entdeckungen 5
Dr. Klaus Merz


Tätigkeit: Akademischer Direktor
Raum:       NC 3/74
Telefon:    0234-32-24187

Crystal Engineering
How well do we currently understand the aggregation of small molecules in the solid state?
Most of intermolecular interactions are not very strong and their formation is related to and affected by small changes in the molecular structure and the crystallisation  conditions.

Similarity observations read more

Multicomponent crystals read more

Polymorphism read more



Hydrogen/deuterium (H/D)-exchange, the smallest possible modification of a molecule, is generally seen as a non dominating parameter in the formation of crystal  structures of chemical compounds. On the other hand, the aggregation of specific molecules in the solid state is very sensitive on small changes of  the  isotopic substitution pattern of the molecules. Therefore, ROY was deuterated at its amine function, which leads to a seemingly small but effective modification of the hydrogen bond (HB) strength. In contrast to the crystallization of the non-deuterated ROY in methanol or ethanol which leads simultaneous to the formation of two forms (OP and Y-polymorph), so-called concomitant polymorphs, the crystallization of d1-ROY leads to a selective formation of exclusively the Y-polymorphic form. The preferred aggregation behavior of the Y-form of d1-ROY is assigned to the weakening of an intramolecular HB and a consequently strengthened intermolecular HB after deuteration.

J. Falk, D. W. M. Hofmann, K. Merz, IUCrJ, 5 (2018) 569.