title: Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen.
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.
authors.affiliation: ETH Zürich , Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
authors.forename: Florian
authors.initials: F
authors.lastname: Krausbeck
authors.affiliation: Department of Chemistry, University at Buffalo, State University of New York , Buffalo, New York 14260-3000, United States.
authors.forename: Jochen
authors.identifier: http://orcid.org/0000-0001-9392-877X
authors.initials: J
authors.lastname: Autschbach
authors.affiliation: ETH Zürich , Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
authors.forename: Markus
authors.identifier: http://orcid.org/0000-0002-9508-1565
authors.initials: M
authors.lastname: Reiher
mesh_terms: D007052:Ibuprofen / Q000737:chemistry*; D009288:Naproxen / Q000737:chemistry*; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D009288:Naproxen; D007052:Ibuprofen