Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

The Journal of Chemical Physics
Sandra LuberMarkus Reiher

Abstract

In this study, we investigate interference between several excited electronic states in resonance enhanced vibrational Raman optical activity (RROA) spectra. A gradient Franck-Condon model for the excited-state potential energy surface is applied in order to include vibronic effects in the description of the RROA intensities. Both sum-over-states and time-dependent expressions for the RROA intensities in case of close-lying excited states are given. As an example, we compare the calculated RROA and resonance Raman spectra of (S)-(+)-naproxen-OCD(3) to the experimental ones. Subsequently, we examine the excitation profiles of (S)-(+)-naproxen and study the vibration at 1611 cm(-1) in more detail in order to demonstrate how the consideration of a second excited electronic state can lead to significant changes in the RROA intensities.

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Citations

Dec 29, 2015·The Journal of Physical Chemistry Letters·Martin MaggThomas Bürgi
May 10, 2015·The Journal of Chemical Physics·Luciano N VidalChiara Cappelli
Jun 18, 2016·The Journal of Physical Chemistry. a·Péter R NagyÁgnes Szabados
Aug 27, 2016·The Journal of Physical Chemistry Letters·Luciano N VidalChiara Cappelli
Dec 10, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yingjin MaMarkus Reiher
Nov 10, 2018·Physical Chemistry Chemical Physics : PCCP·Sandra Luber
May 21, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sandra Luber, Markus Reiher
Nov 10, 2018·The Journal of Chemical Physics·Johann Mattiat, Sandra Luber
Sep 30, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ewa MachalskaMalgorzata Baranska
Dec 23, 2019·The Journal of Chemical Physics·Johann Mattiat, Sandra Luber
Oct 13, 2020·Physical Chemistry Chemical Physics : PCCP·Tommaso GiovanniniChiara Cappelli
Mar 27, 2013·The Journal of Physical Chemistry. a·Sandra Luber
Jun 6, 2012·The Journal of Physical Chemistry. a·Christian MertenLaurence A Nafie
Apr 9, 2016·The Journal of Physical Chemistry. B·Grzegorz ZajacMalgorzata Baranska
May 26, 2012·The Journal of Physical Chemistry. a·Benjamin SimmenMarkus Reiher
Dec 16, 2016·The Journal of Physical Chemistry. a·Florian KrausbeckMarkus Reiher
Aug 5, 2017·The Journal of Physical Chemistry. a·Joanna E RodeMalgorzata Baranska
Oct 4, 2018·Journal of Chemical Theory and Computation·Alberto BaiardiVincenzo Barone
Oct 2, 2019·The Journal of Physical Chemistry. a·Thomas Weymuth
Aug 5, 2021·Angewandte Chemie·Guojie LiYunjie Xu

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Methods Mentioned

BETA
circular dichroism

Software Mentioned

SNF
TURBOMOLE
DNR

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