{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T10:03:55Z","timestamp":1762077835498,"version":"build-2065373602"},"reference-count":60,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2022,11,28]],"date-time":"2022-11-28T00:00:00Z","timestamp":1669593600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministerio de Ciencia e Innovaci\u00f3n","award":["PGC2018-093443-B-I00","PGC2018-099366-B-I00"],"award-info":[{"award-number":["PGC2018-093443-B-I00","PGC2018-099366-B-I00"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Based on the isolobal analogy of ZnCp (Cp = \u03b75-C5H5) and ZnR (R = alkyl or aryl group) fragments with hydrogen atom and fragment [Zn(CO)2] with a CH2 carbene, the following complexes [(ZnCp)2{\u00b5-Zn(CO)2}], 1, [(ZnPh)2{\u00b5-Zn(CO)2}], 2, [(ZnPh){\u00b5-Zn(CO)2}(ZnCp)], 3, [(ZnCp)2{\u00b5-Zn2(CO)4}], 4, [(ZnPh)2{\u00b5-Zn2(CO)4}], 5, [(ZnPh){\u00b5-Zn(CO)2}2(ZnCp)], 6, [Zn3(CO)6], 7 and [Zn5(CO)10], 8, were built. These polynuclear zinc compounds are isolobally related to simple hydrocarbons (methane, ethane, cyclopropane and cyclopentane). They have been studied by density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) to compare the nature and topology of the Zn\u2013Zn bond with previous studies. There are bond critical points (BCPs) between each pair of adjacent Zn centers in complexes 1\u20138 with Zn\u2013Zn distances within the range 2.37\u20132.50 \u00c5. The nature of the Zn\u2013Zn bond in these complexes can be described as polar rather than pure covalent bonds. Although in a subtle way, the presence of different ligands and zinc oxidation states introduces asymmetry and polarity in the Zn\u2013Zn bond. In addition, the Zn\u2013Zn bond is delocalized in nature in complex 7 whereas it can be described as a localized bond for the remaining zinc complexes here studied.<\/jats:p>","DOI":"10.3390\/ijms232314858","type":"journal-article","created":{"date-parts":[[2022,11,30]],"date-time":"2022-11-30T04:58:50Z","timestamp":1669784330000},"page":"14858","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Theoretical Analysis of Polynuclear Zinc Complexes Isolobally Related to Hydrocarbons"],"prefix":"10.3390","volume":"23","author":[{"given":"Regla","family":"Ayala","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica Inorg\u00e1nica, Facultad de Qu\u00edmica, Universidad de Sevilla, Aptdo 1203, 41071 Sevilla, Spain"},{"name":"Instituto de Ciencia de Materiales de Sevilla-CSIC, Avda. Am\u00e9rico Vespucio 49, 41092 Sevilla, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2772-9171","authenticated-orcid":false,"given":"Agust\u00edn","family":"Galindo","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica Inorg\u00e1nica, Facultad de Qu\u00edmica, Universidad de Sevilla, Aptdo 1203, 41071 Sevilla, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1136","DOI":"10.1126\/science.1101356","article-title":"Decamethyldizincocene, a stable compound of Zn(I) with a Zn-Zn bond","volume":"305","author":"Resa","year":"2004","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1021\/ja0668217","article-title":"Zinc-zinc bonded zincocene structures. 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