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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. https://resolver.caltech.edu/CaltechAUTHORS:20170408-143233541

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Abstract

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.


Item Type:Article
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URLURL TypeDescription
http://dx.doi.org/10.1021/jp970762pDOIArticle
ORCID:
AuthorORCID
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 Timothy Lee for providing us the results of unpublished calculations and for several helpful discussions.
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Funding AgencyGrant Number
NSFCHE-8957243
Deutsche Forschungsgemeinschaft (DFG)UNSPECIFIED
Issue or Number:36
Record Number:CaltechAUTHORS:20170408-143233541
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170408-143233541
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
Collection:CaltechAUTHORS
Deposited By: 1Science Import
Deposited On:25 Apr 2017 21:33
Last Modified:03 Oct 2019 16:56

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