標題: Isomers of NCO2: IR-absorption spectra of ONCO in solid Ne
作者: Wu, YJ
Lee, YP
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 1-Nov-2005
摘要: 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 N-15-, C-13-, and O-18-isotopic experiments and quantum-chemical calculations. These calculations using density-functional theory (B3LYP and PW91PW91/aug-cc-pVTZ) predict five stable isomers of NCO2: ONCO, NCOO, N-cyc-CO2, CNOO, and cyc-CNOO, listed in order of increasing energy. According to B3LYP calculations, ONCO has a trans configuration, with bond angles of angle ONC congruent to 136.3 degrees and angle NOC congruent to 160.7 degrees. Calculated vibrational wave numbers, IR intensities, N-15-, C-13-, and O-18-isotopic shifts for ONCO agree satisfactorily with experimental results. ONCO was formed from reaction of CO with NO in its excited state. (c) 2005 American Institute of Physics.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 N-15-, C-13-, and O-18-isotopic experiments and quantum-chemical calculations. These calculations using density-functional theory (B3LYP and PW91PW91/aug-cc-pVTZ) predict five stable isomers of NCO2: ONCO, NCOO, N-cyc-CO2, CNOO, and cyc-CNOO, listed in order of increasing energy. According to B3LYP calculations, ONCO has a trans configuration, with bond angles of > ONC congruent to 136.3 degrees and > NOC congruent to 160.7 degrees. Calculated vibrational wave numbers, IR intensities, N-15-, C-13-, and O-18-isotopic shifts for ONCO agree satisfactorily with experimental results. ONCO was formed from reaction of CO with NO in its excited state.
URI: http://dx.doi.org/10.1063/1.2062267
http://hdl.handle.net/11536/13132
ISSN: 0021-9606
DOI: 10.1063/1.2062267
期刊: JOURNAL OF CHEMICAL PHYSICS
Volume: 123
Issue: 17
結束頁: 
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