In situ illumination with inelastic neutron scattering: a study of the photochromic material cis-1,2-dicyano-1,2-bis(2,4,5-trimethyl-3-thienyl)ethene (CMTE)
Literature Information
Hamish Cavaye, Maksim Schastny
For the first time we successfully demonstrate in situ illumination of a photochromic material during an inelastic neutron scattering (INS) experiment at cryogenic temperatures. cis-1,2-Dicyano-1,2-bis(2,4,5-trimethyl-3-thienyl)ethene (CMTE) is a well-studied and commercially available photochromic compound that undergoes a cyclisation reaction when exposed to light with a wavelength of around 400 nm. CMTE was therefore used as a proof of concept material to demonstrate the new sample environment used on the TOSCA indirect geometry spectrometer. When combined with simulated INS spectra from DFT calculations, the resulting difference spectra were interrogated to obtain insight into how the photoisomerisation affects the vibrational modes of the material. It was found that rigidification of the molecule after illumination, caused by the cyclisation of the central six-membered ring in CMTE, led to a blue-shifting in the methyl group torsion modes as well as methyl group scissor modes.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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