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The studies included computation of their frontier molecular orbitals (FMOs), electronic structures, electrostatic potential (ESP) and polarity, as well as their IR and UV\u2010vis spectra and their color in THF solutions. For bisdiazo compounds at both ground and excited states, the computational results matched well with published experimental data. The formation of carbene species from bisdiazo compounds was confirmed via a generalized IRC path calculation and IGMH analysis. The reaction sites and the lone pair electron locations were predicted using minimum ESP (i.e., ESPmin) and orbital\u2010weighted Fukui dual descriptor for the possible intermediates in the transition state, along with spin density analysis through EPR\/ESR predictions. Additionally, physisorption of bisdiazo and carbene species onto single\u2010layer graphene was evaluated through geometry optimization, in which \u03c0\u2010\u03c0 stacking among the aromatic\u2010ring likely determines surface packing via the simulated scanning tunnelling microscope (STM) images. The carbene species permit controlled growth of the patterned functional organic surfaces.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202500438","type":"journal-article","created":{"date-parts":[[2025,12,6]],"date-time":"2025-12-06T01:45:48Z","timestamp":1764985548000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Properties of Bisdiazo Compounds and Their Derived Carbenes via Density Functional Theory"],"prefix":"10.1002","volume":"27","author":[{"given":"Xiaosong","family":"Liu","sequence":"first","affiliation":[{"name":"Oxford Suzhou Center for Advanced Research  388 Ruoshui Road, Suzhou Industrial Park Suzhou Jiangsu 215123 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4440-3632","authenticated-orcid":false,"given":"Mark Gerard","family":"Moloney","sequence":"additional","affiliation":[{"name":"Oxford Suzhou Center for Advanced Research  388 Ruoshui Road, Suzhou Industrial Park Suzhou Jiangsu 215123 China"},{"name":"Department of Chemistry Oxford University  Oxford 215123 UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,12,5]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.oprd.9b00422"},{"key":"e_1_2_9_3_1","volume-title":"Carbene Chemistry","author":"Kirmse W.","year":"2013"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6RA24392D"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2017.11.121"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201902126"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-019-0099-x"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.7b00433"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/ma00243a001"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2017.01.017"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tetlet.2011.01.116"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.8b00162"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2018.09.182"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00121"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.6b00810"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compscitech.2022.109822"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja973977l"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.1c04746"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202104376"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c00200"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1139\/v05-152"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.1c00075"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/om4010803"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/ejoc.202200408"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7DT04084A"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c04816"},{"key":"e_1_2_9_27_1","unstructured":"T. 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