Related Experiment Video
Updated: Jun 27, 2025

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
Published on: August 18, 2017
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals
Lukas Schreder1, Sandra Luber1
1University of Zürich, Winterthurerstrasse 190, 8057 Zürich, Switzerland.
Abstract:
We present approaches for the simulation of electronic circular dichroism, Raman, and Raman optical activity (ROA) spectra for isolated and periodic systems as well as subsystem analysis thereof. The method is based on the use of time-dependent maximally localized Wannier functions in the CP2K package and accounts for origin dependencies inherent to the Gaussian and plane wave with pseudopotentials approach as well as the origin dependence of the magnetic dipole and electric quadrupole operators. Tests on the H-bonded enantiomers of alanine by harmonic normal-mode analysis and on an aqueous solution of l-alanine by ab initio molecular dynamics obeying periodic boundary conditions (PBCs) are presented as total and subsystem-resolved spectra. To our knowledge, this is the first instance of an ROA spectrum derived from real-time propagation obeying PBCs and the first ROA simulation considering off-, pre-, and on-resonance effects within PBCs.
More Related Videos
09:00Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
10:52Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Related Concept Videos
¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons
In chiral compounds such as 2-butanol, replacing the methylene hydrogens at C3 produces a pair of...
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
Chirality at Nitrogen, Phosphorus, and Sulfur
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
Molecules with Multiple Chiral Centers
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent...
Chirality
Chiral objects exhibit a sense of handedness when they interact with another chiral object. For example, our left foot can only fit in the left shoe and not in the right shoe. Achiral objects — objects that have...