We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Charge density and optical properties of multicomponent crystals containing active pharmaceutical ingredients or their analogues.
- Authors
Gryl, Marlena
- Abstract
Active pharmaceutical ingredients (APIs), through their favourable donor/acceptor spatial distribution and synthon formation flexibility, are attractive building blocks in modern materials crystallography. The optical properties of a crystal strongly depend on two factors, i.e. the spatial distribution of molecules in the crystal structure and the electronic properties of molecular building blocks (dipole moments, polarizabilities, hyperpolarizabilities). Although the latter are easy to predict through ab initio calculations, the former are not. Only a combination of experimental and theoretical charge density studies together with prediction and measurement of optical properties enable full analysis of the obtained functional material in terms of its usefulness in practical applications. This article presents design strategies of optical materials based on selected pharmaceutical molecules. Factors that contribute to molecular recognition in the four selected polar/chiral crystal phases (derived through charge density and Hirshfeld surfaces analysis) have been determined. Theoretically predicted optical properties of the molecular/ionic building blocks as well as bulk effects have been confirmed experimentally. This research is a first step in the design of novel optical materials based on push-pull molecules and APIs.
- Subjects
CRYSTAL optics; CRYSTALLIZATION; SPATIAL distribution (Quantum optics); CRYSTAL structure; MOLECULAR magnetic moments; MOLECULAR polarizability
- Publication
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2015, Vol 71, Issue 4, p392
- ISSN
2052-5192
- Publication type
Article
- DOI
10.1107/S2052520615013505