Related Experiment Video
Updated: Jun 26, 2025

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source
Published on: April 23, 2021
Computational and spectroscopic characterization of thianthrene
Rachel H Rushworth1, Matei Pascariu1, Mona Sarter1
1ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, UK.
Abstract:
In this work, we have carried out a comprehensive characterization of the vibrational spectroscopy of the non-planar molecule thianthrene. The combination of infrared, Raman and inelastic neutron scattering spectroscopies is highly complementary and allows all of the modes to be observed. Periodic density-functional theory calculations have provided unambiguous assignments of the spectra. The literature states that C-S stretch modes occur in the 600-800 cm-1 range. We find that while there are modes that involve sulfur motion in this region, this is a consequence of motion in the ortho-phenylene rings. The modes that are driven by the C-S stretches are found in the ~400-500 cm-1 range. The C-S-C bending modes occur in the 200-300 cm-1 range; these have not been previously characterized.
More Related Videos
07:24Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
UV–Vis Spectroscopy: Molecular Electronic Transitions
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent...
NMR Spectroscopy of Benzene Derivatives
NMR Spectroscopy of Aromatic Compounds
Raman Spectroscopy: Overview
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
Molecular Spectroscopy: Absorption and Emission