{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:19:25Z","timestamp":1760145565230,"version":"build-2065373602"},"reference-count":22,"publisher":"MDPI AG","issue":"15","license":[{"start":{"date-parts":[[2024,7,29]],"date-time":"2024-07-29T00:00:00Z","timestamp":1722211200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Reactions of bis(benzene)chromium (Bz2Cr) and ozone (O3) were studied using low-temperature argon matrix-isolation infrared spectroscopy with supporting DFT calculations. When Bz2Cr and O3 were co-deposited, they reacted upon matrix deposition to produce two new prominent peaks in the infrared spectrum at 431\u00a0cm\u22121 and 792\u00a0cm\u22121. These peaks increased upon annealing the matrix to 35 K and decreased upon UV irradiation at \u03bb = 254 nm. The oxygen-18 and mixed oxygen-16,18 isotopic shift pattern of the peak at 792\u00a0cm\u22121 is consistent with the antisymmetric stretch of a symmetric ozonide species. DFT calculations of many possible ozonide products of this reaction were made. The formation of a hydrogen ozonide (H2O3) best fits the original peaks and the oxygen-18 isotope shift pattern. Energy considerations lead to the conclusion that the chromium-containing product of this reaction is the coupled product benzene-chromium-biphenyl-chromium-benzene (BzCrBPCrBz). 2Bz2Cr+O3\u2192H2O3+BzCrBPCrBz,\u00a0\u2206Ecalc=\u221252.13kcal\/mol.<\/jats:p>","DOI":"10.3390\/molecules29153583","type":"journal-article","created":{"date-parts":[[2024,7,30]],"date-time":"2024-07-30T08:51:42Z","timestamp":1722329502000},"page":"3583","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Infrared Matrix-Isolation and Theoretical Studies of the Reactions of Bis(benzene)chromium with Ozone"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-8558-1896","authenticated-orcid":false,"given":"Roger W.","family":"Kugel","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Cincinnati, Cincinnati, OH 45221, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bruce S.","family":"Ault","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Cincinnati, Cincinnati, OH 45221, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,7,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3763","DOI":"10.1021\/cm803510v","article-title":"Nanostructured \u03b1-Fe2O3 thin films for photoelectrochemical hydrogen generation","volume":"21","author":"Tahir","year":"2009","journal-title":"Chem. Mater."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"4333","DOI":"10.1021\/jp110203x","article-title":"Atomic layer deposition of Fe2O3 using ferrocene and ozone","volume":"115","author":"Martinson","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1002\/cvde.200290007","article-title":"Ruthenium thin films grown by atomic layer deposition","volume":"9","author":"Aaltonen","year":"2003","journal-title":"Chem. Vap. Depos."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1016\/j.carbon.2020.07.014","article-title":"Large-area growth of high-quality graphene\/MoS2 vertical heterostructures by chemical vapor deposition with nucleation control","volume":"168","author":"Nguyen","year":"2020","journal-title":"Carbon"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"146","DOI":"10.1016\/j.cherd.2020.07.007","article-title":"Large temperature range model for the atmospheric pressure chemical vapor deposition of silicon dioxide films on thermosensitive substrates","volume":"161","author":"Topka","year":"2020","journal-title":"Chem. Eng. Res. Des."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"3716","DOI":"10.1149\/1.1392539","article-title":"Low temperature metalloorganic chemical vapor deposition routes to chromium metal thin folms using bis(benzene)chromium","volume":"10","author":"Maury","year":"1999","journal-title":"J. Electrochem. Soc."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"2371","DOI":"10.1021\/jp5074889","article-title":"Infrared matrix-isolation and theoretical studies of the reactions of ferrocene with ozone","volume":"119","author":"Kugel","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"5768","DOI":"10.1021\/acs.jpca.9b02374","article-title":"Infrared matrix-isolation and theoretical study of the reactions of ruthenocene with ozone","volume":"123","author":"Kugel","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"2853","DOI":"10.1021\/ja8065286","article-title":"Matrix isolation study of the early intermediates in the ozonolysis of cyclopentene and cyclopentadiene: Observation of two Criegee intermediates","volume":"131","author":"Hoops","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref_10","unstructured":"Laane, J. (2017). Matrix Isolation Spectroscopic Studies: Thermal and Soft Photochemical Bimolecular Reactions. Frontiers and Advances in Molecular Spectroscopy, Elsevier Press."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"4088","DOI":"10.1063\/1.1680865","article-title":"Direct synthesis and characterization of dibenzenechromium(0) in an argon matrix at 14\u00b0K","volume":"60","author":"Boyd","year":"1974","journal-title":"J. Chem. Phys."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"48","DOI":"10.1021\/ja01029a010","article-title":"The symmetry of gaseous dibenzenechromium","volume":"91","author":"Ngai","year":"1969","journal-title":"J. Am. Chem. Soc."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"1068","DOI":"10.1016\/0371-1951(61)80040-4","article-title":"IR- und Raman-untersuchungen zur struktur des di-benzol-chroms, seines kations sowie verwandter verbindungen","volume":"17","author":"Fritz","year":"1961","journal-title":"Spectrochim. Acta"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"482","DOI":"10.1126\/science.1067235","article-title":"The vibrational spectrum of H2O3","volume":"295","author":"Engdahl","year":"2002","journal-title":"Science"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"4174","DOI":"10.1021\/jp402981n","article-title":"Matrix Isolation Study of the Ozonolysis of 1,3- and 1,4-Cyclohexadiene: Identification of Novel Reaction Pathways","volume":"117","author":"Pinelo","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1084","DOI":"10.1021\/om950611d","article-title":"OH\u2013O and CH\u2013O hydrogen bonding in hydrated crystals of paramagnetic [(\u03b76-C6H6)2Cr]+","volume":"15","author":"Braga","year":"1996","journal-title":"Organometallics"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"1798","DOI":"10.1021\/ja00895a023","article-title":"Reaction of Benzyne with Benzene and Naphthalene","volume":"85","author":"Miller","year":"1963","journal-title":"J. Am. Chem. Soc."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"3718","DOI":"10.1021\/jo01286a111","article-title":"The Reaction of Benzyne with Benzene","volume":"32","author":"Stiles","year":"1967","journal-title":"J. Org. Chem."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"1520","DOI":"10.1021\/om0201056","article-title":"Bis(benzene)chromium. 1. Franz Hein at the University of Leipzig and Harold Zeiss and Minoru Tsutsui at Yale","volume":"21","author":"Seyferth","year":"2002","journal-title":"Organometallics"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"362","DOI":"10.1002\/cber.19260590304","article-title":"\u00dcber das Tetraphenylchrom (C6H5)4Cr. (VI. Mitteilung \u00fcber Chromorganische Verbindungen)","volume":"59","author":"Hein","year":"1926","journal-title":"Ber. Dtsch. Chem. Ges."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"2800","DOI":"10.1021\/om020362a","article-title":"Bis(benzene)chromium. 2. Its discovery by E. O. Fischer and W. Hafner and subsequent work by the research groups of E. O. Fischer, H. H. Zeiss, F. Hein, C. Elschenbroich, and others","volume":"21","author":"Seyferth","year":"2002","journal-title":"Organometallics"},{"key":"ref_22","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G.A. (2010). Gaussian 09, Revision C.01, Gaussian, Inc."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/29\/15\/3583\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T15:26:08Z","timestamp":1760109968000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/29\/15\/3583"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,7,29]]},"references-count":22,"journal-issue":{"issue":"15","published-online":{"date-parts":[[2024,8]]}},"alternative-id":["molecules29153583"],"URL":"https:\/\/doi.org\/10.3390\/molecules29153583","relation":{},"ISSN":["1420-3049"],"issn-type":[{"type":"electronic","value":"1420-3049"}],"subject":[],"published":{"date-parts":[[2024,7,29]]}}}