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Infrared absorption of cis- and trans-alkali-metal peroxynitrites (MOONO, M=Li, Na, and K) in solid argon (1995)

Lo, Wen-Jui ; Lee, Yuan-Pern ; Tsai, Jyh-Hsin M. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 103 (1995), S. 4026-4034

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Potassium nitrate (KNO3) isolated in solid argon at 13 K was irradiated with emission from an ArF excimer laser at 193 nm. Recombination of the photofragments led to formation of both cis- and trans-potassium peroxynitrites (KOONO). The cyclic conformer, cis-KOONO, absorbs at 1444.5, 952.3, 831.6, and 749.1 cm−1, whereas trans-KOONO absorbs at 1528.4, 987.4, and 602.2 cm−1. The assignments are based on observed 18O- and 15N-isotopic shifts and comparison with similar compounds, cis–cis and trans–perp HOONO. Ab initio calculations using density functional theory at a Becke3LYP level predicted similar line positions and isotopic shifts for both conformers. Photoconversion among these three isomers was achieved at various wavelengths and periods of irradiation; cis-KOONO was photolyzed readily at 308 nm, whereas trans-KOONO increased slightly in intensity initially and was eventually transformed to KNO3 on prolonged irradiation. Similar results were obtained for LiNO3 and NaNO3; cis-LiOONO and cis-NaOONO absorb at (1423.4, 1422.0), 966.2, 874.2, 792.3 cm−1 and (1437.4, 1434.6), 961.4, 840.7, (770.9, 768.7) cm−1, respectively, whereas trans-LiOONO and trans-NaOONO absorb at (1581.6, 1580.4), (998.3, 995.6), 600.4 cm−1 and (1549.3, 1540.6), (996.3, 994.1), (609.4, 607.4) cm−1, respectively; the numbers in parentheses are due to line splitting. © 1995 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.469588

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Ab initio studies of peroxynitrite anion-water complexes (1995)

Tsai, Hui-Hsu ; Hamilton, Tracy P. ; Tsai, Jyh-Hsin M. ; [et al.]

Springer

Structural chemistry 6 (1995), S. 323-332

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ISSN: 1572-9001

Keywords: Complexes ; ab initio ; frequencies ; binding energies

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Quantum mechanical methods have been applied to thecis-ONOO−-H2O,cis-ONOO−-(H2O)2 andtrans- ONOO−-H2O complexes. Equilibrium geometries, binding energies, net atomic charges and vibrational frequencies are presented for several different arrangements. The MØller-Plessett second-order perturbation (MP2) method predicted shorter hydrogen bonds than the SCF method, but the computed Hartree-Fock (HF) binding energies are similar to counterpoise corrected MP2 values. The geometry changes of ONOO− and water after solvation are examined. The ONOO− and H2O bond length changes follow typical hydrogen bond structural trends, whereas bond angles in ONOO− are unaffected when the hydrogen bond is formed, similar to the conclusions from NO 2 − -(H2O) n HF/6-31G studies and Monte Carlo simulations. Thecis-ONOO−-(H2O) n frequencies are compared with the solution Raman spectrum and with calculations on isolated ONOO−.