Dybeck, Eric C.; McMahon, David P.; Day, Graeme M.; Shirts, Michael R. published the artcile< Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature>, Recommanded Product: 4-Chloro-N-(propylcarbamoyl)benzenesulfonamide, the main research area is crystal structure prediction polymorphism packing mol crystal polymorphs.
The predicted ambient-temperature crystal structures of organic small mols. are often represented by a single energy-minimized configuration at zero Kelvin. This procedure effectively collapses the ensemble of configurations that would be present at ambient temperature into a single representative structure. This simplification is likely to break down if the crystal structure has multiple different lattice-energy min. within the ambient temperature ensemble. In this paper, we explore the existence of multiple min. within finite-temperature crystal basins by sampling crystals at a range of temperatures followed by rapidly quenching the configurations. We then observe whether each crystal returns to the original min. or to an ensemble of min. on the lattice-energy landscape. Eight of the twelve compounds examined in this work have at least one polymorph with multi-min. behavior. These multi-min. basins have implications for crystal structure prediction studies, and it is therefore important to understand the factors that lead a crystal structure to have multiple min. We find that, in general, the existence of multiple min. within a crystal basin is more likely for the compounds that are larger and have more flexibility. We find that the number of min. found tends to increase with the sampling temperature, and the lattice energy of min. found from the same finite-temperature trajectory can vary by >2.0 kJ/mol. Finally, we show that the lattice energy min. contained within a single ambient temperature basin can have different space groups and numbers of mols. in the asym. unit. Overall, the data suggests that many exptl. crystal polymorphs are likely to have multi-min. behavior and are best described by an ensemble of structures encompassing many min. rather than by a single lattice-energy min.
Crystal Growth & Design published new progress about Configuration. 94-20-2 belongs to class amides-buliding-blocks, and the molecular formula is C10H13ClN2O3S, Recommanded Product: 4-Chloro-N-(propylcarbamoyl)benzenesulfonamide.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics