{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T12:21:30Z","timestamp":1790079690093,"version":"4.0.1"},"reference-count":41,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T00:00:00Z","timestamp":1775088000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T00:00:00Z","timestamp":1775088000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100012165","name":"Key Technologies R&D Program","doi-asserted-by":"publisher","award":["2024YFA1409800"],"award-info":[{"award-number":["2024YFA1409800"]}],"id":[{"id":"10.13039\/501100012165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000038","name":"NSERC","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,4,14]]},"abstract":"<jats:p>\n                    Iron(II) complexes are increasingly recognized as sustainable, earth\u2010abundant alternatives to precious metal chromophores, though their use has been constrained by ultrafast excited\u2010state deactivation through low\u2010lying metal\u2010centered (MC) states. Here, we present a comprehensive theoretical investigation of the iron carbene complex [Fe(bmip)\n                    <jats:sub>2<\/jats:sub>\n                    ]\n                    <jats:sup>2+<\/jats:sup>\n                    (bmi\n                    <jats:italic>p<\/jats:italic>\n                    \u2009=\u20092,6\u2010bis(3\u2010methyl\u2010imidazole\u20101\u2010ylidene)pyridine), elucidating how vibronic coupling, spin\u2013orbit coupling (SOC), and environmental reorganization collectively modulate spin\u2010crossover (SCO) dynamics following metal\u2010to\u2010ligand charge transfer (MLCT) excitation. Using ab initio electronic structure calculations and hierarchical equations of motion simulations, we trace population transfer from the initially photoexcited singlet MLCT to triplet states. The strong \u03c3\u2010donor character of the carbene ligands raises the MC state energies, thereby stabilizing the MLCT manifold and extending its lifetime to several picoseconds, around two orders of magnitude longer than in conventional Fe(II) polypyridines. The results reveal sub\u2010100 fs intersystem crossing (ISC) from singlet to triplet MLCT states, followed by a slower decay that avoids rapid relaxation to MC levels. Importantly, ISC proceeds efficiently only via specific vibrational modes, identifying vibronic coupling as the principal gating mechanism. These findings provide a clear framework for tuning ligand fields and coupling strengths to optimize excited\u2010state lifetimes and spin dynamics in next\u2010generation Fe\u2010based photosensitisers.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202500768","type":"journal-article","created":{"date-parts":[[2026,4,3]],"date-time":"2026-04-03T04:20:44Z","timestamp":1775190044000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Vibronic and Spin\u2013Orbit Interplay Governs Ultrafast Spin Crossover in an Iron(II) Carbene Complex"],"prefix":"10.1002","volume":"27","author":[{"given":"Jiawei","family":"Gao","sequence":"first","affiliation":[{"name":"Department of Physics and Institute of Modern Physics Ningbo University  Ningbo China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Panpan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Physics and Institute of Modern Physics Ningbo University  Ningbo China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fulu","family":"Zheng","sequence":"additional","affiliation":[{"name":"Department of Physics and Institute of Modern Physics Ningbo University  Ningbo China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0884-0541","authenticated-orcid":false,"given":"R. 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