Isomers of NCO 2: IR-absorption spectra of ONCO in solid Ne

Yu Jong Wu, Yuan-Pern Lee*

*Corresponding author for this work

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Irradiation of a Ne matrix sample containing NO and CO near 4 K with an ArF excimer laser at 193 nm yielded new lines at 2045.1 and 968.0 cm-1 that were depleted upon secondary photolysis at 308 nm. These lines are assigned to C=O stretching and mixed stretching modes of ONCO, based on results of N15 -, C13 -, and O18 -isotopic experiments and quantum-chemical calculations. These calculations using density-functional theory (B3LYP and PW91PW91/aug-cc-pVTZ) predict five stable isomers of NC O2: ONCO, NCOO, N-cyc-C O2, CNOO, and cyc-CNOO, listed in order of increasing energy. According to B3LYP calculations, ONCO has a trans configuration, with bond angles of ∠ONC≅136.3° and ∠NOC≅160.7°. Calculated vibrational wave numbers, IR intensities, N15 -, C13 -, and O18 -isotopic shifts for ONCO agree satisfactorily with experimental results. ONCO was formed from reaction of CO with NO in its excited state.

Original languageEnglish
Article number174301
JournalJournal of Chemical Physics
Issue number17
StatePublished - 1 Nov 2005

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