Crystal Structure Prediction could have helped the Experimentalists with Polymorphism in Benzamide!

Juergen Thun (1) , Markus Schoeffel (2) , Josef Breu (2)

1 Inorganic Chemsitry I
2 Inorganic Chemistry I

Benzamide was the first molecular material for which polymorphism was reported as long as 176 years ago. Unfortunately, due to very similar cell metrics leading to massive peak overlap, the metastable form reported by Liebig escaped structural characterization by XRD until recently. With the help of crystal structure prediction this old riddle of “Liebig´s” polymorph of benzamide could have been solved many years earlier. Performing state of the art crystal structure prediction runs applying a commercial suite of programs (Cerius² and the MS Modeling) identified both, the metastable and the thermodynamically stable phase reported by Liebig, as low energy packings.

Mots clés: Physical Sciences

Juergen Thun, Markus Schoeffel, Josef Breu. Crystal Structure Prediction could have helped the Experimentalists with Polymorphism in Benzamide!. Molecular Simulation, 2008, 34 (10-15), pp.1359-1370. ⟨10.1080/08927020802208943⟩. ⟨hal-00515038⟩