Molecule VI, a Benchmark Crystal‐Structure‐Prediction Sulfonimide: Are Its Polymorphs Predictable?

Abstract

The tale of Molecule VI: Past failures to predict the polymorphs of a sulfonimide using molecular mechanics have led to speculation that crystal‐structure prediction may be of limited use owing to the kinetic nature of crystallization. An approach based on quantum mechanics now successfully predicts the three known polymorphs of this compound (molecule VI, see structure). Accurate lattice energy calculations are thus sufficient to predict the polymorphs of small organic molecules.

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

“…In agreement with experiment, the two co-crystals are predicted to be significantly less stable than their pure components. The results presented here strengthen our previous findings [10][11][12][13] that it is of paramount importance in computational studies to get the thermodynamics of crystallisation correct before invoking any kinetic arguments. This study provides confidence that, even when the crystal structures of co-crystals or their co-formers are not known, CSP using accurate lattice energy calculations is able to predict reliably the existence and stability of a co-crystal or salt relative to its single component crystals.…”

Crystal‐Packing Trends for a Series of 6,9,12,15,18‐Pentaaryl‐1‐hydro[60]fullerenes

“…Although current computational methods are starting to give reliable predictions for the crystal structures of organic molecules, they are still limited to small systems,21 and pentaarylfullerenes 1 a – o are beyond current computational capabilities using these methods. Thus, the substituents of the aryl addends in pentaarylfullerenes 1 a – o were varied by examining qualitative computer models (Figure 2).…”

Predicted crystal energy landscapes of porous organic cages

“…The prediction of molecular crystal structures, given nothing more than a description of atomic connectivity, is a rapidly advancing eld, as seen in the regular blind tests of crystal structure prediction [5][6][7][8] and by reports of successful applications of such methods to large, exible molecules. [8][9][10][11] Recently, we have demonstrated that computational methods correctly predict the crystal packing of several single-component crystal structures and binary cocrystal structures of porous organic cages, 12 suggesting a computational route to the design of new functional materials. This would allow one to predict which molecules will form a porous material, and provides the opportunity for in silico property screening to guide synthetic effort.…”