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The structures of two CuIP<jats:sub>2<\/jats:sub>S-type cuprous complexes, namely, iodido(thiourea-\u03ba<jats:italic>S<\/jats:italic>)bis(triphenylphosphane-\u03ba<jats:italic>P<\/jats:italic>)copper(I), [CuI(CH<jats:sub>4<\/jats:sub>N<jats:sub>2<\/jats:sub>S)(C<jats:sub>18<\/jats:sub>H<jats:sub>15<\/jats:sub>P)<jats:sub>2<\/jats:sub>] or [CuI(TU)(TPP)<jats:sub>2<\/jats:sub>] (<jats:bold>I<\/jats:bold>), and (2,3-dihydrobenzimidazole-2-thione-\u03ba<jats:italic>S<\/jats:italic>)iodidobis(triphenylphosphane-\u03ba<jats:italic>P<\/jats:italic>)copper(I), [CuI(C<jats:sub>7<\/jats:sub>H<jats:sub>6<\/jats:sub>N<jats:sub>2<\/jats:sub>S)(C<jats:sub>18<\/jats:sub>H<jats:sub>15<\/jats:sub>P)<jats:sub>2<\/jats:sub>] or [CuI(DHBIT)(TPP)<jats:sub>2<\/jats:sub>] (<jats:bold>II<\/jats:bold>), are described. In these two structures, the complex molecules of both are constructed by one copper(I) centre, one iodide ion, two TPP ligands and one thione ligand (TU for<jats:bold>I<\/jats:bold>and DHBIT for<jats:bold>II<\/jats:bold>). The copper(I) centres of<jats:bold>I<\/jats:bold>and<jats:bold>II<\/jats:bold>are both located in a distorted CuIP<jats:sub>2<\/jats:sub>S tetrahedron and are coordinated by two P atoms from two TPP ligands, one S atom from the thione ligand and the I atom. The UV\u2013Vis absorption and photoluminescence properties of these CuIP<jats:sub>2<\/jats:sub>S-type cuprous complexes have been studied using crystalline powder samples. Detailed time-dependent density functional theory (TD-DFT) calculations and wavefunction analysis reveal that the pale-blue\u2013green phosphorescence emission should originate from intra-ligand (TPP for<jats:bold>I<\/jats:bold>and DHBIT for<jats:bold>II<\/jats:bold>) charge transfer, with a small component of the metal-to-ligand charge transfer<jats:sup>3<\/jats:sup>(IL+ML)CT excited state.<\/jats:p>","DOI":"10.1107\/s2053229621005696","type":"journal-article","created":{"date-parts":[[2021,6,7]],"date-time":"2021-06-07T16:12:45Z","timestamp":1623082365000},"page":"331-339","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":5,"title":["Structural, spectroscopic and DFT theoretical studies of phosphorescent CuIP<sub>2<\/sub>S-containing cuprous complexes"],"prefix":"10.1107","volume":"77","author":[{"given":"Yu","family":"Liang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jian-Teng","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Li","family":"Song","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ding-Qiu","family":"Dai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"You-Yu","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9462-373X","authenticated-orcid":true,"given":"Wen-Xiang","family":"Chai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"329","published-online":{"date-parts":[[2021,6,7]]},"reference":[{"key":"zo3011_bb1","doi-asserted-by":"crossref","unstructured":"Armaroli, N., Accorsi, G., Cardinali, F. & Listorti, A. 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