Publication: Hydration dynamics and IR spectroscopy of 4-fluorophenol
Hydration dynamics and IR spectroscopy of 4-fluorophenol
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Salehi, S. M., Käser, S., Töpfer, K., Diamantis, P., Pfister, R., Hamm, P., Rothlisberger, U., & Meuwly, M. (2022). Hydration dynamics and IR spectroscopy of 4-fluorophenol. Physical Chemistry Chemical Physics (PCCP), 24, 26046–26060. https://doi.org/10.1039/d2cp02857c
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Halogenated groups are relevant in pharmaceutical applications and potentially useful spectroscopic probes for infrared spectroscopy. In this work, the structural dynamics and infrared spectroscopy of para-fluorophenol (F-PhOH) and phenol (PhOH) is investigated in the gas phase and in water using a combination of experiment and molecular dynamics (MD) simulations. The gas phase and solvent dynamics around F-PhOH and PhOH is characterized from atomistic simulations using empirical energy functions with point charges or multipoles for t
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- Salehi, Seyedeh Maryam
- Käser, Silvan
- Töpfer, Kai
- Diamantis, Polydefkis
- Pfister, Rolf
- Rothlisberger, Ursula
- Meuwly, Markus
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Salehi, S. M., Käser, S., Töpfer, K., Diamantis, P., Pfister, R., Hamm, P., Rothlisberger, U., & Meuwly, M. (2022). Hydration dynamics and IR spectroscopy of 4-fluorophenol. Physical Chemistry Chemical Physics (PCCP), 24, 26046–26060. https://doi.org/10.1039/d2cp02857c
