A solvate screening and characterization of the obtained solvates was performed to rationalize and understand the solvate formation of active pharamaceutical ingredient droperidol. The solvate screening revealed that droperidol can form 11 different solvates. The analysis of the crystal structures and molecular properties revealed that droperidol solvate formation is mainly driven by the inability of droperidol molecules to pack efficiently. The obtained droperidol solvates were characterized by X-ray diffraction and thermal analysis. It was found that droperidol forms seven nonstoichiometric isostructural solvates, and the crystal structures were determined for five of these solvates. To better understand the structure of these five solvates, their solvent sorption–desorption isotherms were recorded, and lattice parameter dependence on the solvent content was determined. This revealed a different behavior of the nonstoichiometic hydrate, which was explained by the simultaneous insertion of two hydrogen-bonded water molecules. Isostructural solvates were formed with sufficiently small solvent molecules providing effective intermolecular interactions, and solvate formation was rationalized based on already presented solvent classification. The lack of solvent specificity in isostructural solvates was explained by the very effective interactions between droperidol molecules. Desolvation of stoichiometric droperidol solvates produced one of the four droperidol polymorphs, whereas that of nonstoichiometic solvates produced an isostructural desolvate.

A detailed thermochemical and structural study of the phenylpiracetam enantiomer system was performed by characterizing the solid solutions, rationalizing the structural driving force for their formation, as well as identifying a common structural origin responsible for the formation of solid solutions of enantiomers. Enantiomerically pure phenylpiracetam forms two enantiotropically related polymorphs (enant–A and enant–B). The transition point (70(7) °C) was determined based on isobaric heat capacity measurements. Structural studies revealed that enant–A and enant–B crystallize in space groups P1 (Z′ = 4) and P212121 (Z′ = 2), respectively. However, pseudoinversion centers were present resulting in apparent centrosymmetric structures. The quasi centrosymmetry was achieved by a large variety of phenylpiracetam conformations in the solid state (six in total). As a result, miscibility of the phenylpiracetam enantiomers in the solid state is present for scalemic and racemic samples, which was confirmed by the melt phase diagram. Racemic phenylpiracetam (rac–A) was determined to crystallize in the P1̅ space group being isostructural to enant–A; furthermore, disorder is present showing that enantiomers are distributed in a random manner. The lack of enantioselectivity in the solid state is explained. Furthermore, structural aspects of phenylpiracetam solid solutions are discussed in the scope of other cases reported in the literature.

Analysis of crystal structures, molecular properties, interaction strength in solution, and computationally generated nonsolvated form crystal structure landscapes of five chloronitrobenzoic acid isomers and two additional 2-substituted 4-nitrobenzoic acids were used to rationalize the obtained solvate landscape of these compounds. Screening of the solid forms was performed for each of the compounds, and crystal structures of the obtained nonsolvated forms and selected solvates were determined. Molecular conformation, intermolecular interactions, and packing efficiency of nonsolvated forms and solvates were analyzed to understand factors contributing to structure stabilization and determining the formation of the observed crystal structures. Computationally generated crystal structure landscapes of nonsolvated forms were tested for the possibility to predict the propensity to form solvates and identify polymorphic compounds. It was observed that most of the solvates were obtained with solvents acting as strong hydrogen bond acceptors and/or able to form aromatic interactions. Solute–solvent association Gibbs energy representing interaction strength was found to be the most apparent identifiable factor explaining the solvate formation of the studied compounds, and using this tool, the existence of 3 new multicomponent phases was successfully predicted.

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A multilayer system is formed by deposition of 10-35 nm thin Au or Ag film with 18-25 nm diameter holes on 75-280 nm thick layers of porous anodized aluminum oxide (AAO) supported by a bulk sheet aluminum. We present a detailed study of system parameters, which influence the optical response, including porosity, metal layer thickness and crystallographic orientation of Al substrate. The spectral properties are mainly governed by interference of reflections from the Al substrate and the thin metal film separated by the AAO layer. Enhanced plasmonic attenuation component near 650 nm for Au films with holes can be observed when interferometric anti-reflection condition is fulfilled close to this particular wavelength.