Bulk and surface conformations in solid-state lovastatin : Spectroscopic and molecular dynamics studies
| Autor: | Jonathan M. Skelton, Anuradha R. Pallipurath, Sven L. M. Schroeder, Andrew J. Britton, Elizabeth A. Willneff |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
solid-state molecular dynamics
Materials science General Chemical Engineering Infrared spectroscopy lovastatin 02 engineering and technology 010402 general chemistry 01 natural sciences RS Inorganic Chemistry Crystal Molecular dynamics Molecule General Materials Science Spectroscopy infrared spectroscopy Conformational isomerism Crystallography Intermolecular force 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences molecular conformation Chemical physics QD901-999 Potential energy surface Raman spectroscopy density functional theory calculations 0210 nano-technology X-ray photoemission spectroscopy |
| Zdroj: | Crystals, Vol 11, Iss 509, p 509 (2021) Crystals Volume 11 Issue 5 |
| ISSN: | 2073-4352 |
| Popis: | Conformational flexibility in molecules can give rise to a range of functional group terminations at crystal surfaces and dynamic disorder in the bulk. In this work, we explore the conformational behavior of the drug molecule lovastatin in the crystallographically disordered solid and at crystal surfaces through a combination of computational modeling and spectroscopy. Gas-phase and periodic quantum-chemical calculations are used to study the potential energy surface associated with rotatable bonds to examine the disorder in bulk. These calculations are combined with vibrational and X-ray photoelectron spectroscopy measurements to obtain insight into the conformations in bulk and at the surface. Our MD simulations show that the bulk disorder is driven by cooperative motion of the butyl group on the S-butanoate moiety along one crystallographic direction beyond a unit cell. The calculations show that the O-H group can rotate relatively freely between two low-energy conformers in the gas phase but is locked in position by intermolecular H-bonding interactions in the bulk crystal, and we find tentative spectroscopic evidence for the second conformer being present at the surface. We also comment on the relative utility of these different techniques for studying molecular conformation in bulk and at surfaces and highlight possible areas for future developments. |
| Databáze: | OpenAIRE |
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