{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T14:40:38Z","timestamp":1761489638774,"version":"3.41.0"},"reference-count":46,"publisher":"Canadian Science Publishing","issue":"12","license":[{"start":{"date-parts":[[2015,12,1]],"date-time":"2015-12-01T00:00:00Z","timestamp":1448928000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.nrcresearchpress.com\/page\/about\/CorporateTextAndDataMining"}],"content-domain":{"domain":["cdnsciencepub.com"],"crossmark-restriction":false},"short-container-title":["Can. J. Chem."],"published-print":{"date-parts":[[2015,12]]},"abstract":"<jats:p> The molecular structure, infrared spectra, and photochemistry of 5-phenoxy-1-phenyltetrazole (5PPT) isolated in argon and N<jats:sub>2<\/jats:sub> cryogenic matrices were investigated by infrared spectroscopy and theoretical calculations (DFT(B3LYP)\/6-311++G(d,p)). Calculations yield two dissimilar minima on the potential energy surface of the molecule, both being eightfold degenerate by symmetry and belonging to the C<jats:sub>1<\/jats:sub> symmetry point group. Extensive analysis of the potential energy landscape of the molecule was performed. Upon consideration of the zero-point vibrational correction to the energy, the calculations predict that the higher energy minimum shall relax barrierlessly to the lower energy form, leading to conclude that the compound exists in a single conformer in the gas phase. Accordingly, a single conformer was observed and fully characterized spectroscopically upon isolation of the monomer of the compound in argon and nitrogen cryomatrices. UV-laser irradiation (\u03bb = 250 nm) of matrix-isolated 5PPT leads to photocleavage of the tetrazole ring, with release of N<jats:sub>2<\/jats:sub> and formation of the corresponding carbodiimide. <\/jats:p>","DOI":"10.1139\/cjc-2015-0025","type":"journal-article","created":{"date-parts":[[2015,4,21]],"date-time":"2015-04-21T21:37:21Z","timestamp":1429652241000},"page":"1335-1344","update-policy":"https:\/\/doi.org\/10.1139\/csp-crossmark-policy","source":"Crossref","is-referenced-by-count":4,"title":["Structure, vibrational spectroscopy, and photochemistry of 5-phenoxy-1-phenyltetrazole in argon and nitrogen cryomatrices"],"prefix":"10.1139","volume":"93","author":[{"given":"A.","family":"Borba","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Coimbra, P-3004-535 Coimbra, Portugal."}]},{"given":"L.I.L.","family":"Cabral","sequence":"additional","affiliation":[{"name":"CCMAR and Department of Chemistry and Pharmacy, F.C.T., University of Algarve, P-8005-039 Faro, Portugal."}]},{"given":"R.","family":"Fausto","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Coimbra, P-3004-535 Coimbra, Portugal."}]},{"given":"M.L.S.","family":"Cristiano","sequence":"additional","affiliation":[{"name":"CCMAR and Department of Chemistry and Pharmacy, F.C.T., University of Algarve, P-8005-039 Faro, Portugal."}]}],"member":"155","reference":[{"key":"refg1\/ref1","doi-asserted-by":"publisher","DOI":"10.1039\/b103344c"},{"key":"refg2\/ref2","first-page":"1557","volume":"3","author":"Mohite P.-B.","year":"2011","journal-title":"Int. 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