期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 23, 页码 3420-3424出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz301520s
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资金
- NSF [CHE-1058063]
- Deutsche Forschungsgemeinschaft (DFG) [TH 1301/3-1]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1058063] Funding Source: National Science Foundation
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.
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