{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T02:23:06Z","timestamp":1760149386220,"version":"build-2065373602"},"reference-count":22,"publisher":"MDPI AG","issue":"16","license":[{"start":{"date-parts":[[2023,8,10]],"date-time":"2023-08-10T00:00:00Z","timestamp":1691625600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ontario Tech University (Faculty of Science)"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Complexes of metal atoms with organic molecules represent a broad variety of systems with many important applications, e.g., in metal\u2013organic interfaces and organometallic chemistry. One class involves aromatic species like benzene (Bz). Here, such complexes with second-group metals are investigated systematically in terms of structure and shape, stability and isomerization, charge distribution and aromaticity, and polarity and IR spectra. Three groups of isomers are identified, varying from metastable to stable ones, in effect featuring \u201cphysisorption\u201d or \u201cchemisorption\u201d. In particular, the high polarity of binary complexes and nonadditive stabilization of ternary systems for some isomers are found. Also, the Bz component\u2019s shape alteration for different isomers and system sizes and related aromaticity variations are predicted to be considerable. Property evolution for the series of metal components is analyzed.<\/jats:p>","DOI":"10.3390\/molecules28165985","type":"journal-article","created":{"date-parts":[[2023,8,10]],"date-time":"2023-08-10T10:52:40Z","timestamp":1691664760000},"page":"5985","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Main-Group Metal Complexes of Benzene: Predicted Features of Stabilization and Isomerization"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7356-9618","authenticated-orcid":false,"given":"Fedor Y.","family":"Naumkin","sequence":"first","affiliation":[{"name":"Faculty of Science, Ontario Tech University (UOIT), Oshawa, ON M4W 3C8, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,8,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"254","DOI":"10.1007\/s00894-015-2804-0","article-title":"Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium","volume":"21","author":"Hatua","year":"2015","journal-title":"J. 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