{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T04:24:37Z","timestamp":1787199877025,"version":"build-2736575974"},"reference-count":46,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2024,9,26]],"date-time":"2024-09-26T00:00:00Z","timestamp":1727308800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2024,9,26]],"date-time":"2024-09-26T00:00:00Z","timestamp":1727308800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2025,1,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The photophysical and photochemical properties of the sulfonyl azide\u2010based fluorescent probe DNS\u2013Az and its reduction product DNS by hydrogen sulfide (H\n                    <jats:sub>2<\/jats:sub>\n                    S) have been investigated theoretically. The calculated results indicated the first excited states of DNS\u2013Az was dark state (oscillator strength less than 0.03) and DNS was bright state (oscillator strength more than 0.1), which determined the predicted radiative rate\n                    <jats:italic>k<\/jats:italic>\n                    <jats:sub>r<\/jats:sub>\n                    of DNS\u2013Az was much smaller than that of DNS, meanwhile, due to more larger reorganization energy of DNS\u2013Az, its predicted internal conversion rate\n                    <jats:italic>k<\/jats:italic>\n                    <jats:sub>ic<\/jats:sub>\n                    was four times larger than that of DNS; moreover, owing to the effect of heavy atom from sulfur atom in DNS\u2013Az, its predicted intersystem crossing rate\n                    <jats:italic>k<\/jats:italic>\n                    <jats:sub>isc<\/jats:sub>\n                    was seven times larger than that of DNS, thus the calculated fluorescence quantum yield of DNS\u2013Az was only 2.16% and that of DNS was more than 77.2%, the above factors is the basis for DNS\u2013Az molecule to function as a fluorescent probe. Regarding both DNS\u2010Az and DNS molecules, their maximum Huang\u2010Rhys factors, which are less than unity, signify the reliability of 0\u20130 transitions between their\n                    <jats:italic>S<\/jats:italic>\n                    <jats:sub>0<\/jats:sub>\n                    and\n                    <jats:italic>S<\/jats:italic>\n                    <jats:sub>1<\/jats:sub>\n                    electronic states. In addition, for DNS, our simulated emission peak of the 0\u20130 transition is 515\u2009nm, a value that exhibits enhanced accuracy and coherence when compared to the experimental datum of 528\u2009nm. The reaction mechanism of DNS\u2010Az generating DNS by H\n                    <jats:sub>2<\/jats:sub>\n                    S has been investigated too, according to the potential energy profile, we found that the fluorescent probe firstly protonated, then this organic ion broke down into DNS with the aid of a proton.\n                  <\/jats:p>","DOI":"10.1002\/jcc.27506","type":"journal-article","created":{"date-parts":[[2024,9,26]],"date-time":"2024-09-26T11:51:45Z","timestamp":1727351505000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Theoretical study on the luminescent and reaction mechanism of dansyl\u2010based fluorescence probe for detecting hydrogen sulfide"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7467-9090","authenticated-orcid":false,"given":"Huixue","family":"Li","sequence":"first","affiliation":[{"name":"School of Chemical Engineering and Technology 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