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We analyzed how the metallophilic interactions, molecular geometry, and \u03c0\u2013\u03c0 stacking influence the optoelectronic and photophysical properties of square\u2010planar Pt(II) and Pd(II) complexes in dimeric forms involved in spin\u2010flip transition using density functional theory (DFT) and time\u2010dependent DFT (TD\u2010DFT) at the M06\u20102X level of theory with Grimme's D3 dispersion correction. These metal\u2010organic complexes exhibit distinct optical and excited\u2010state properties, resulting from the interaction between the inorganic metal center and the organic ligand. The absorption and emission properties of these complexes were investigated, along with calculations of radiative rate constants, making them efficient and reliable triplet emitters for OLED applications. We also computed their phosphorescence lifetimes and compared them with available experimental data.<\/jats:p>","DOI":"10.1002\/cphc.70455","type":"journal-article","created":{"date-parts":[[2026,6,15]],"date-time":"2026-06-15T00:55:03Z","timestamp":1781484903000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Insights Into the Phosphorescence and Excited\u2010State Properties of Cyclometalated Pt(II) and Pd(II) Dimer Complexes"],"prefix":"10.1002","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-9550-5013","authenticated-orcid":false,"given":"Naga Pranava Sree","family":"Kothoori","sequence":"first","affiliation":[{"name":"Department of Chemistry School of Science Gandhi Institute of Technology and Management (GITAM)  Hyderabad India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8542-2904","authenticated-orcid":false,"given":"Pandiyan","family":"Sivasakthi","sequence":"additional","affiliation":[{"name":"Department of Chemistry Birla Institute of Technology and Science Pilani (BITS Pilani) Hyderabad Campus  Hyderabad India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2184-837X","authenticated-orcid":false,"given":"Mallesham","family":"Baithy","sequence":"additional","affiliation":[{"name":"Department of Chemistry School of Science Gandhi Institute of Technology and Management (GITAM)  Hyderabad India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1926-7720","authenticated-orcid":false,"given":"Pralok K.","family":"Samanta","sequence":"additional","affiliation":[{"name":"Department of Chemistry Birla Institute of Technology and Science Pilani (BITS Pilani) Hyderabad Campus  Hyderabad India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,6,14]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/c9qm00716d"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/nmat4446"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201505790"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201601861"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/c3cs60449g"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/25954"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/d3nj01537h"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/b916237b"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.2c04116"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja903317w"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic0008969"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1039\/d2dt01693a"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1533\/9780857098948.1.77"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/adom.201901995"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/agt2.395"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.7b11807"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/d2dt03415h"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c09775"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic00023a032"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.4c02929"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.7b18330"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/b907148b"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0043439"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1039\/c5sc03766b"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978\u20100\u201012\u2010385904\u20104.00009\u20103"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/asia.201301059"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/d4cp00250d"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja905617g"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1039\/d2cp01414a"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr9904009"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct200651r"},{"key":"e_1_2_9_33_1","volume-title":"Gaussian 16, Revision C.01","author":"Frisch M. 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