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Among them, <jats:italic>N<\/jats:italic>\u2010heterocyclic carbene adducts with chalcogens (NHC=Ch) have been known for a long time. Their investigations mostly focused on synthesis, coordination chemistry and electrochemistry. Their photophysical properties still remain unexplored. In this work, the photophysical properties of mesoionic carbene adducts with sulfur and selenium have been investigated both in solution and solid state. These compounds showed blue fluorescence in dichloromethane. While in solid state, orange to red room\u2010temperature phosphorescence can be observed, and dual emission was found in mesoionic thiones. Furthermore, time\u2010dependent density functional theory (TD\u2010DFT) calculations were used to obtain insights into the luminescent mechanism.<\/jats:p>","DOI":"10.1002\/asia.202101157","type":"journal-article","created":{"date-parts":[[2021,11,3]],"date-time":"2021-11-03T04:08:26Z","timestamp":1635912506000},"page":"4165-4170","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Experimental and Computational Study on Photophysical Properties of Mesoionic Chalcogenones"],"prefix":"10.1002","volume":"16","author":[{"given":"Chubin","family":"Hu","sequence":"first","affiliation":[{"name":"Key Laboratory of Advanced Light Conversion Materials and Biophotonics Department of Chemistry Renmin University of China  Beijing 100872 P. R. 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