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Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol

Bērziņš, A.; Hodgkinson, P.

Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol Thumbnail


Authors

A. Bērziņš



Abstract

13C, 15N and 2H solid-state NMR spectroscopy have been used to rationalize arrangement and dynamics of solvent molecules in a set of isostructural solvates of droperidol. The solvent molecules are determined to be dynamically disordered in the methanol and ethanol solvates, while they are ordered in the acetonitrile and nitromethane solvates. 2H NMR spectra of deuterium-labelled samples allowed the characterization of the solvent molecule dynamics in the alcohol solvates and the non-stoichiometric hydrate. The likely motion of the alcohol molecules is rapid libration within a site, plus occasional exchange into an equivalent site related by the inversion symmetry, while the water molecules are more strongly disordered. DFT calculations strongly suggest that the differences in dynamics between the solvates are related to differences in the energetic penalty for reversing the orientation of a solvent molecule.

Citation

Bērziņš, A., & Hodgkinson, P. (2015). Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol. Solid State Nuclear Magnetic Resonance, 65, 12-20. https://doi.org/10.1016/j.ssnmr.2014.09.001

Journal Article Type Article
Acceptance Date Jun 7, 2014
Publication Date Feb 1, 2015
Deposit Date Aug 27, 2015
Publicly Available Date Mar 29, 2024
Journal Solid State Nuclear Magnetic Resonance
Print ISSN 0926-2040
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 65
Pages 12-20
DOI https://doi.org/10.1016/j.ssnmr.2014.09.001
Keywords Droperidol, Solid-state NMR, Hydrates/solvates, Isostructural solvates, Solvent dynamics, Spin–lattice relaxation, Motional broadening, Ab initio calculations.

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Copyright Statement
NOTICE: this is the author’s version of a work that was accepted for publication in Solid State Nuclear Magnetic Resonance. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Solid State Nuclear Magnetic Resonance, 65, February 2015, 10.1016/j.ssnmr.2014.09.001.





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