Lattanzi, Valerio, Thorwirth, Sven ORCID: 0000-0001-8200-6710, Gottlieb, Carl A. and McCarthy, Michael C.
(2012).
Two Isomers of Protonated Isocyanic Acid: Evidence for an Ion-Molecule Pathway for HNCO <-> HOCN Isomerization.
J. Phys. Chem. Lett., 3 (23).
S. 3420 - 3425.
WASHINGTON:
AMER CHEMICAL SOC.
ISSN 1948-7185
Abstract
Ion-molecule reactions are thought to play a crucial role in the formation of metastable isomers, but relatively few protonated intermediates beyond HNCH+ have been characterized at high spectral resolution. We present here laboratory measurements of the rotational spectra of protonated isocyanic acid in two isomeric forms, the ground state H2NCO+ with C-2v symmetry and a low-lying bent chain HNCOH+, guided by coupled cluster calculations of their molecular structure. Somewhat surprisingly, HNCOH+ is found to be more abundant than H2NCO+, even though this metastable isomer is calculated to lie approximately 15-20 kcal/mol higher in energy. In the same way that HCNH+ serves as a key intermediate in ion-molecule reactions that form HNC via dissociative electron recombination in cold dense interstellar molecular clouds, HNCOH+ may play an analogous role in the conversion of HNCO to HOCN.
Item Type: | Journal Article | ||||||||||||||||||||
Creators: |
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URN: | urn:nbn:de:hbz:38-476873 | ||||||||||||||||||||
DOI: | 10.1021/jz301520s | ||||||||||||||||||||
Journal or Publication Title: | J. Phys. Chem. Lett. | ||||||||||||||||||||
Volume: | 3 | ||||||||||||||||||||
Number: | 23 | ||||||||||||||||||||
Page Range: | S. 3420 - 3425 | ||||||||||||||||||||
Date: | 2012 | ||||||||||||||||||||
Publisher: | AMER CHEMICAL SOC | ||||||||||||||||||||
Place of Publication: | WASHINGTON | ||||||||||||||||||||
ISSN: | 1948-7185 | ||||||||||||||||||||
Language: | English | ||||||||||||||||||||
Faculty: | Unspecified | ||||||||||||||||||||
Divisions: | Unspecified | ||||||||||||||||||||
Subjects: | no entry | ||||||||||||||||||||
Uncontrolled Keywords: |
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URI: | http://kups.ub.uni-koeln.de/id/eprint/47687 |
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