{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T15:58:23Z","timestamp":1791475103667,"version":"4.3.4"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"40","license":[{"start":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T00:00:00Z","timestamp":1790208000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/Y028759\/1"],"award-info":[{"award-number":["EP\/Y028759\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/Y028775\/1"],"award-info":[{"award-number":["EP\/Y028775\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Single crystals of the [Ru(SO2)(NH3)4X]Y family of complexes are promising photoswitches or photoactuators; they respond structurally to visible light, undergoing SO2 linkage photoisomerization with high spatiotemporal precision. However, the SO2 photoconversion efficiency (PCE) varies markedly with the trans-ligand X and no unifying molecular design principle is yet available. This study addresses this knowledge gap by performing electronic-structure calculations on 11 respective crystal structures of these complexes using reference crystal structures characterized by single-crystal X-ray diffraction under light irradiation. We focus on 4 structural archetypes of [Ru(SO2)(NH3)4X][tosylate]2, where X = H2O (1), 3-F-pyridine (2), 3-Cl-pyridine (3), and 3-Br-pyridine (4), to elucidate how the trans-ligands control the Ru-centered electronic rearrangement upon photoexcitation. The dark-state projected densities of states of these crystal structures are qualitatively similar across the series, exhibiting [Ru]-S \u03c0-bonding and [Ru]-X \u03c0\/\u03c3 interactions. By contrast, electronic-structure calculations using time-dependent density functional theory reveal distinct photoexcited-state behavior: in 1, photoexcitation populates an antibonding dyz-py orbital, weakening the [Ru]-S bond and lowering the SO2 photoisomerization barrier; in 2\u22124, photoexcitation simultaneously populates this antibonding orbital and depopulates its bonding counterpart, weakening the [Ru]-S bond substantially more to afford a correspondingly higher PCE than in 1. Response charge-density analyses visualize the corresponding photoinduced charge redistribution in real space, consistent with the finer ordering of the PCE: 3 &amp;lt; 2 &amp;lt; 4. We additionally propose the Ru d-band center as a descriptor for PCE: within a common class of trans-ligand, the PCE tends to decrease as the d-band center shifts toward the Fermi level, as shown here for ten pyridyl-ligated structures, although other factors also contribute to the photoisomerization process. Together, these results provide a mechanistic account of photoexcited-state changes in the electronic structure of [Ru(SO2)(NH3)4X]Y complexes and suggest a practical screening metric for the rational molecular design of this family of high-PCE photoresponsive single crystals for quantum photosensing applications.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c02623","type":"journal-article","created":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T22:02:30Z","timestamp":1790287350000},"page":"11494-11503","source":"Crossref","is-referenced-by-count":0,"title":["Dark- and Photoexcited-State Electronic Structures\nof [Ru(SO2)(NH3)4X]Y Complexes and\nTheir Relation to SO2 Photoconversion Efficiency"],"prefix":"10.1021","volume":"17","author":[{"given":"Haoqian","family":"Zhou","sequence":"first","affiliation":[{"name":"University of Cambridge , , J. J. Thomson Avenue , ,","place":["Cambridge, U.K., CB3 0US"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1552-8743","authenticated-orcid":true,"given":"Jacqueline M.","family":"Cole","sequence":"additional","affiliation":[{"name":"University of Cambridge , , J. J. Thomson Avenue , ,","place":["Cambridge, U.K., CB3 0US"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,24]]},"reference":[{"issue":"37","key":"2026100811154348800_cit1","doi-asserted-by":"publisher","first-page":"11060","DOI":"10.1002\/anie.201702979","article-title":"The art\nof building small: from molecular switches to motors (Nobel Lecture)","volume":"56","author":"Feringa","year":"2017","journal-title":"Angew. Chem., Int. 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