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Updated: Mar 10, 2026

Transport Properties of Ibuprofen Encapsulated in Cyclodextrin Nanosponge Hydrogels: A Proton HR-MAS NMR Spectroscopy Study
Published on: August 15, 2016
Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen
Florian Krausbeck1, Jochen Autschbach2, Markus Reiher1
1ETH Zürich , Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
Abstract:
Determining the absolute configuration of a molecule is possible by means of various chiroptical spectroscopic methods, one of them being vibrational Raman optical activity (VROA). By adopting a laser excitation wavelength in resonance with an electronic transition, the weak spectral signals can be selectively enhanced. We implement a Kohn-Sham methodology for the calculation of resonance and off-resonance VROA spectra to (S)-naproxen and (S)-ibuprofen and discuss their band patterns. The resonance enhancement of the VROA spectrum of (S)-naproxen at an incident wavelength of 514.5 nm caused by an absorption tail as well as the typical off-resonance behavior of the VROA spectrum of (S)-ibuprofen at the same incident wavelength can be well reproduced. VROA spectra are also predicted under full resonance conditions.
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