{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T00:24:59Z","timestamp":1760228699784,"version":"build-2065373602"},"reference-count":48,"publisher":"MDPI AG","issue":"10","license":[{"start":{"date-parts":[[2022,5,23]],"date-time":"2022-05-23T00:00:00Z","timestamp":1653264000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["51927810","20C0593","18B288"],"award-info":[{"award-number":["51927810","20C0593","18B288"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Scientific Research Fund of Hunan Provincial Education Department","award":["51927810","20C0593","18B288"],"award-info":[{"award-number":["51927810","20C0593","18B288"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Sensors"],"abstract":"<jats:p>In the current work, we studied the sensing process of the sensor (E)-2-((quinolin-8ylimino) methyl) phenol (QP) for fluoride anion (F\u2013) with a \u201cturn on\u201d fluorescent response by density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The proton transfer process and the twisted intramolecular charge transfer (TICT) process of QP have been explored by using potential energy curves as functions of the distance of N-H and dihedral angle C-N=C-C both in the ground and the excited states. According to the calculated results, the fluorescence quenching mechanism of QP and the fluorescent response for F\u2013 have been fully explored. These results indicate that the current calculations completely reproduce the experimental results and provide compelling evidence for the sensing mechanism of QP for F\u2013.<\/jats:p>","DOI":"10.3390\/s22103958","type":"journal-article","created":{"date-parts":[[2022,5,25]],"date-time":"2022-05-25T00:14:14Z","timestamp":1653437654000},"page":"3958","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["A Theoretical Study of the Sensing Mechanism of a Schiff-Based Sensor for Fluoride"],"prefix":"10.3390","volume":"22","author":[{"given":"Sha","family":"Ding","sequence":"first","affiliation":[{"name":"Key Laboratory of Advanced Packaging Materials and Technology of Hunan Province, Hunan University of Technology, Zhuzhou 412007, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3092-2113","authenticated-orcid":false,"given":"Yong","family":"Xia","sequence":"additional","affiliation":[{"name":"Key Laboratory of Advanced Packaging Materials and Technology of Hunan Province, Hunan University of Technology, Zhuzhou 412007, China"},{"name":"College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaoqi","family":"Lin","sequence":"additional","affiliation":[{"name":"Key Laboratory of Advanced Packaging Materials and Technology of Hunan Province, Hunan University of Technology, Zhuzhou 412007, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1014-7378","authenticated-orcid":false,"given":"Aokui","family":"Sun","sequence":"additional","affiliation":[{"name":"Key Laboratory of Advanced Packaging Materials and Technology of Hunan Province, Hunan University of Technology, Zhuzhou 412007, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1931-9102","authenticated-orcid":false,"given":"Xianggang","family":"Li","sequence":"additional","affiliation":[{"name":"Key Laboratory of Advanced Packaging Materials and Technology of Hunan Province, Hunan University of Technology, Zhuzhou 412007, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9132-8017","authenticated-orcid":false,"given":"Yuejun","family":"Liu","sequence":"additional","affiliation":[{"name":"Key Laboratory of Advanced Packaging Materials and Technology of Hunan Province, Hunan University of Technology, Zhuzhou 412007, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,5,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2016","DOI":"10.1039\/C2CS35439J","article-title":"Highlights on contemporary recognition and sensing of fluoride anion in solution and in the solid state","volume":"42","author":"Cametti","year":"2013","journal-title":"Chem. 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