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Protonation of Chlorine Nitrate and Nitric Acid: Identification of Isomers by Vibrational Spectroscopy

Choi, Jong-Ho and Kuwata, Keith T. and Cao, Yi-Bin and Haas, Bernd-Michael and Okumura, Mitchio (1997) Protonation of Chlorine Nitrate and Nitric Acid: Identification of Isomers by Vibrational Spectroscopy. Journal of Physical Chemistry A, 101 (36). pp. 6753-6760. ISSN 1089-5639. doi:10.1021/jp970762p.

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Predissociation spectra in the 2.6−3.3 μm region were observed for protonated chlorine nitrate and protonated nitric acid as well as some of their isotopomers (HXNO_3^+, X = H, D, ^(35)Cl, ^(37)Cl). Two protonated isomers of both ClONO_2 and HNO_3 were identified from the vibrational spectra. The lowest energy isomer was the ion−molecule complex NO_2^+(HOX) formed by protonation of the XO group. The second isomer was the metastable species (HO)(XO)NO^+ formed by protonation of a terminal oxygen; this isomer was generated only under hotter ionizing conditions. The vibrational band centers of these isomers agreed well with ab initio predictions. Vibrational excitation of the HXNO3+ species studied here led solely to NO_2^+ + HO_X products. Predissociation of the covalently bound metastable isomers (HO)(XO)NO^+ to these products required an IR-induced rearrangement involving simultaneous 1,3 hydrogen shift and charge transfer. The results presented here were consistent with predictions of ab initio calculations and previous mass spectrometric and kinetic studies.

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Okumura, Mitchio0000-0001-6874-1137
Additional Information:© 1997 American Chemical Society. Received: February 28, 1997; In Final Form: May 14, 1997. This work was supported by National Science Foundation Grant CHE-8957243. B.M.H. acknowledges support of a Deutsche Forschungsgemeinshaft fellowship. We thank Dr. Timothy Lee for providing us the results of unpublished calculations and for several helpful discussions.
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Deutsche Forschungsgemeinschaft (DFG)UNSPECIFIED
Issue or Number:36
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Official Citation:Protonation of Chlorine Nitrate and Nitric Acid:  Identification of Isomers by Vibrational Spectroscopy Jong-Ho Choi, Keith T. Kuwata, Yi-Bin Cao, Bernd-Michael Haas, and Mitchio Okumura The Journal of Physical Chemistry A 1997 101 (36), 6753-6760 DOI: 10.1021/jp970762p
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:75963
Deposited By: 1Science Import
Deposited On:25 Apr 2017 21:33
Last Modified:15 Nov 2021 16:56

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