Computational simulations have played an important role in the understanding of crystal structures and the atomic level forces which give them different properties. In this excellent Highlight paper, Professor Angelo Gavezzotti draws on his experience as a theoretical chemist as well as some recent experimental results to illustrate the different techniques one may use to model crystalline substances.
Covering topics such as phase transitions, crystal geometry and intermolecular interactions, it is a must read for anyone interested in computational chemistry.
Read the paper here:
The “sceptical chymist”: intermolecular doubts and paradoxes
Angelo Gavezzotti
CrystEngComm, 2013, Advance Article
DOI: 10.1039/C3CE00051F, Highlight
This CrystEngComm Highlight provides a brief overview of advances in the synthesis of new pharmaceutical forms, based on molecular assembly through non-covalent interactions or coordination bonds which have been provided through mechanochemical methods of neat and liquid-assisted grinding. In particular, it has been shown that liquid-assisted grinding provides an environment free of solubility-based limitations inherent to solution-based cocrystallisation, thereby leading to highly efficient screening for polymorphs, cocrystals and salts. The applicability of liquid-assisted grinding and subsequently derived ion-and liquid-assisted grinding has been recently extended to the area of metal-based pharmaceuticals and metallodrugs. The work suggests mechanochemical screening may have a pivotal role in the future development of pharmaceutical solid forms and, potentially, in the covalent synthesis of drug candidates.
