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Title: Isomers of NCO{sub 2}: IR-absorption spectra of ONCO in solid Ne

Abstract

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{sup -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 {sup 15}N-, {sup 13}C-, and {sup 18}O-isotopic experiments and quantum-chemical calculations. These calculations using density-functional theory (B3LYP and PW91PW91/aug-cc-pVTZ) predict five stable isomers of NCO{sub 2}: ONCO, NCOO, N-cyc-CO{sub 2}, CNOO, and cyc-CNOO, listed in order of increasing energy. According to B3LYP calculations, ONCO has a trans configuration, with bond angles of AONC congruent with 136.3 deg. and ANOC congruent with 160.7 deg. Calculated vibrational wave numbers, IR intensities, {sup 15}N-, {sup 13}C-, and {sup 18}O-isotopic shifts for ONCO agree satisfactorily with experimental results. ONCO was formed from reaction of CO with NO in its excited state.

Authors:
;  [1];  [2];  [2]
  1. Department of Chemistry, National Tsing Hua University, 101, Sec. 2, Kuang Fu Road, Hsinchu 30013, Taiwan (China)
  2. (China)
Publication Date:
OSTI Identifier:
20723190
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 123; Journal Issue: 17; Other Information: DOI: 10.1063/1.2062267; (c) 2005 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; BOND ANGLE; CARBON 13; CARBON MONOXIDE; DENSITY FUNCTIONAL METHOD; EXCIMER LASERS; INFRARED SPECTRA; IRRADIATION; ISOMERS; MATRIX ISOLATION; NITRIC OXIDE; NITROGEN 15; OXYGEN 18; PHOTOLYSIS; VIBRATIONAL STATES

Citation Formats

Wu, Y.-J., Lee, Y.-P., Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30013, Taiwan, and Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Isomers of NCO{sub 2}: IR-absorption spectra of ONCO in solid Ne. United States: N. p., 2005. Web. doi:10.1063/1.2062267.
Wu, Y.-J., Lee, Y.-P., Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30013, Taiwan, & Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Isomers of NCO{sub 2}: IR-absorption spectra of ONCO in solid Ne. United States. doi:10.1063/1.2062267.
Wu, Y.-J., Lee, Y.-P., Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30013, Taiwan, and Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Tue . "Isomers of NCO{sub 2}: IR-absorption spectra of ONCO in solid Ne". United States. doi:10.1063/1.2062267.
@article{osti_20723190,
title = {Isomers of NCO{sub 2}: IR-absorption spectra of ONCO in solid Ne},
author = {Wu, Y.-J. and Lee, Y.-P. and Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30013, Taiwan and Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan},
abstractNote = {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{sup -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 {sup 15}N-, {sup 13}C-, and {sup 18}O-isotopic experiments and quantum-chemical calculations. These calculations using density-functional theory (B3LYP and PW91PW91/aug-cc-pVTZ) predict five stable isomers of NCO{sub 2}: ONCO, NCOO, N-cyc-CO{sub 2}, CNOO, and cyc-CNOO, listed in order of increasing energy. According to B3LYP calculations, ONCO has a trans configuration, with bond angles of AONC congruent with 136.3 deg. and ANOC congruent with 160.7 deg. Calculated vibrational wave numbers, IR intensities, {sup 15}N-, {sup 13}C-, and {sup 18}O-isotopic shifts for ONCO agree satisfactorily with experimental results. ONCO was formed from reaction of CO with NO in its excited state.},
doi = {10.1063/1.2062267},
journal = {Journal of Chemical Physics},
number = 17,
volume = 123,
place = {United States},
year = {Tue Nov 01 00:00:00 EST 2005},
month = {Tue Nov 01 00:00:00 EST 2005}
}