{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T16:58:11Z","timestamp":1790701091221,"version":"4.1.0"},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"38","license":[{"start":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T00:00:00Z","timestamp":1789430400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"name":"Texas University Fund, State of Texas","award":["000190243"],"award-info":[{"award-number":["000190243"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,29]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Hybrid organic\u2013inorganic materials enable systematic structural tuning through chemical modification of organic ligands. Predictive control, however, requires a mechanistic understanding of how ligand chemistry and inorganic frameworks jointly determine structural motif selection. Metal\u2013organic chalcogenides (MOCs), where metal-chalcogenide units are covalently bonded to organic ligands, offer an ideal platform in which ligand substitution directly alters the crystal structure. Here, we investigate silver selenide-based MOCs with fluorinated phenyl ligands to elucidate the governing interactions. Density functional theory with fragment-based energy analysis identifies ligand\u2013ligand interactions as the primary energetic driver of motif selection. Symmetry-adapted perturbation theory further decomposes ligand\u2013ligand interactions and shows that electrostatic interactions are decisive in selecting the preferred motif by selectively stabilizing specific packing arrangements. The results further show that ligand orientation controls the effectiveness of long-range electrostatic interactions, establishing a physically grounded design principle for directing structural motifs in MOCs through the targeted control of ligand packing and electrostatics.<\/jats:p>","DOI":"10.1021\/acsomega.6c04691","type":"journal-article","created":{"date-parts":[[2026,9,16]],"date-time":"2026-09-16T01:01:49Z","timestamp":1789520509000},"page":"57164-57171","source":"Crossref","is-referenced-by-count":0,"title":["Structural Motif Selection in Fluorinated Metal\u2013Organic\nChalcogenides Driven by Ligand Electrostatics"],"prefix":"10.1021","volume":"11","author":[{"given":"Md. Saiful","family":"Islam","sequence":"first","affiliation":[{"name":"University of Houston , , , ,","place":["Houston, Texas, United States, 77204"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2353-7324","authenticated-orcid":true,"given":"Tomoaki","family":"Sakurada","sequence":"additional","affiliation":[{"name":"Institute of Science Tokyo , , Ookayama 2-12-9 1 , Meguro-ku, ,","place":["Tokyo, Japan, 152-8552"]},{"name":"AGC Inc. , , , ,","place":["Yokohama, Kanagawa, Japan, 230-0045"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8159-600X","authenticated-orcid":true,"given":"Yeongsu","family":"Cho","sequence":"additional","affiliation":[{"name":"University of Houston , , , ,","place":["Houston, Texas, United States, 77204"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,15]]},"reference":[{"issue":"36","key":"2026092911090398800_cit1","doi-asserted-by":"publisher","first-page":"6506","DOI":"10.1002\/adfm.201602730","article-title":"Optical Properties\nof Hybrid Organic-Inorganic Materials and Their Applications","volume":"26","author":"Parola","year":"2016","journal-title":"Adv. Funct. Mater."},{"issue":"3","key":"2026092911090398800_cit2","doi-asserted-by":"publisher","first-page":"16099","DOI":"10.1038\/natrevmats.2016.99","article-title":"Chemically Diverse and Multifunctional\nHybrid Organic\u2013Inorganic\nPerovskites","volume":"2","author":"Li","year":"2017","journal-title":"Nat. Rev. Mater."},{"issue":"3","key":"2026092911090398800_cit3","doi-asserted-by":"publisher","first-page":"163","DOI":"10.1002\/1521-4095(200102)13:3&lt;163::AID-ADMA163&gt;3.0.CO;2-U","article-title":"Hybrid Organic-Inorganic\nMaterials\u2500In Search of Synergic Activity","volume":"13","author":"Gomez-Romero","year":"2001","journal-title":"Adv. Mater."},{"issue":"3","key":"2026092911090398800_cit4","doi-asserted-by":"publisher","first-page":"655","DOI":"10.1039\/C4CS00458B","article-title":"Organic\u2013Inorganic\nHybrid Lead Halide Perovskites for Optoelectronic\nand Electronic Applications","volume":"45","author":"Zhao","year":"2016","journal-title":"Chem. Soc. 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Dispersion\nDominates and Electrostatics Commands","volume":"2","author":"Cabaleiro-Lago","year":"2017","journal-title":"ChemistrySelect"},{"issue":"1","key":"2026092911090398800_cit35","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab Initio Molecular Dynamics for Liquid Metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"issue":"16","key":"2026092911090398800_cit36","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient Iterative Schemes for Ab Initio Total-Energy\nCalculations Using a Plane-Wave Basis Set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys.\nRev. 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