The ambiguous origin of thermochromism in molecular crystals of dichalcogenides: chalcogen conds versus dynamic Se−Se/Te−Te bonds

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dc.contributor.authorThomas, SPen_AU
dc.contributor.authorSingh, Aen_AU
dc.contributor.authorGrosjean, Aen_AU
dc.contributor.authorAlhameedi, Ken_AU
dc.contributor.authorGrønbech, TBEen_AU
dc.contributor.authorPiltz, ROen_AU
dc.contributor.authorEdwards, AJen_AU
dc.contributor.authorIversen, BBen_AU
dc.date.accessioned2024-02-28T00:34:59Zen_AU
dc.date.available2024-02-28T00:34:59Zen_AU
dc.date.issued2023-11-06en_AU
dc.date.statistics2024-02-27en_AU
dc.description.abstractWe report thermochromism in crystals of diphenyl diselenide (dpdSe) and diphenyl ditelluride (dpdTe), which is at variance with the commonly known mechanisms of thermochromism in molecular crystals. Variable temperature neutron diffraction studies indicated no conformational change, tautomerization or phase transition between 100 K and 295 K. High‐pressure crystallography studies indicated no associated piezochromism in dpdSe and dpdTe crystals. The evolution of the crystal structures and their electronic band structure with pressure and temperature reveal the contributions of intramolecular and intermolecular factors towards the origin of thermochromism—especially the intermolecular Se⋅⋅⋅Se and Te⋅⋅⋅Te chalcogen bonds and torsional modes of vibrations around the dynamic Se−Se and Te−Te bonds. Further, a co‐crystal of dpdSe with iodine (dpdSe‐I2) and an alloy crystal of dpdSe and dpdTe implied a predominantly intramolecular origin of the observed thermochromism associated with vibronic coupling. © 1999-2024 John Wiley & Sonsen_AU
dc.description.sponsorshipThis work was supported by the Villum Foundation. SPT acknowledges SERB-DST, Government of India for the Start-up Research Grant (SRG/2022/001852) and EU funding for Marie Skłodowska-Curie Individual Fellowship (grant number 798633), and Dr. Espen Eikeland for the help with the high-pressure XRD. The authors thank Mr. Atiqurrahman and Mr. Rajaneesh Kumar Verma for the help with the spectroscopic experiments.en_AU
dc.format.mediumPrint-Electronicen_AU
dc.identifier.articlenumbere202311044en_AU
dc.identifier.citationThomas, S. P., Singh, A., Grosjean, A., Alhameedi, K., Grønbech, T. B. E., Piltz, R., Edwards, A. J., & Iversen, B. B. (2023). The ambiguous origin of thermochromism in molecular crystals of dichalcogenides: chalcogen conds versus dynamic Se−Se/Te−Te bonds. Angewandte Chemie International Edition, 62(45), e202311044. doi:10.1002/anie.202311044en_AU
dc.identifier.issn1433-7851en_AU
dc.identifier.issn1521-3773en_AU
dc.identifier.issue45en_AU
dc.identifier.journaltitleAngewandte Chemie International Editionen_AU
dc.identifier.urihttp://dx.doi.org/10.1002/anie.202311044en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15464en_AU
dc.identifier.volume62en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherWileyen_AU
dc.subjectThermochromatographyen_AU
dc.subjectCrystalsen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectPhase transformationsen_AU
dc.subjectCrystallographyen_AU
dc.subjectTemperature rangeen_AU
dc.subjectPressure rangeen_AU
dc.subjectIntermolecular forcesen_AU
dc.subjectCouplingen_AU
dc.titleThe ambiguous origin of thermochromism in molecular crystals of dichalcogenides: chalcogen conds versus dynamic Se−Se/Te−Te bondsen_AU
dc.typeJournal Articleen_AU
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