Modeling Liquid Phase Vibrational Spectra: From Molecular to Ionic Liquids

Jan Blasius* and Barbara Kirchner
Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry,
University of Bonn, Beringstraße 4-6, 53115 Bonn, Germany
Email: jan.blasius@thch.uni-bonn.de
Homepage: https://www.chemie.uni-bonn.de/kirchner/de

Abstract:

We will present our recent developments for the calculation of infrared, [1] Raman, [1] and vibrational circular dichroism [2,3] spectra of flexible molecules in non-idle environments. [4] The calculation of such spectra requires: 1) a realistic description of the non-idle environment and 2) asufficient sampling of the solvation shells and molecular conformations. We will show how these critical issues can be addressed to obtain robust predictions of liquid phase spectra. We further present applications of our methods to study chiral phenomena, e.g. asymmetrization and chirality transfer in (ionic) liquids, which can be used to develop new chiral selectors and separation processes. [5,6]

References:
[1] M. Thomas, M. Brehm and B. Kirchner, Phys. Chem. Chem. Phys. 17 (2015), 3207-3213.
[2] M. Thomas and B. Kirchner, J. Phys. Chem. Lett. 7 (2016), 509-513.
[3] J. Blasius and B. Kirchner, J. Phys. Chem. B 124 (2020), 7272-7283.
[4] B. Kirchner, J. Blasius, L. Esser and W. Reckien, Adv. Theory Simul. 4 (2021), 2000223.
[5] J. Blasius, P. Zaby, O. Hollóczki and B. Kirchner, J. Org. Chem. 87 (2022), 1867-1873.
[6] B. Kirchner, J. Blasius, V. Alizadeh, A. Gansäuer and O. Hollóczki, J. Phys. Chem. B 126 (2022), 766-777.