Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures

McCarthy, Michael C.; Martinez, Oscar; McGuire, Brett A.; Crabtree, Kyle N.; Martin-Drumel, Marie-Aline; Stanton, John F.

doi:10.1063/1.4944070

Title: Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures

Journal Article · Wed Mar 23 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4944070· OSTI ID:1468981

McCarthy, Michael C. ^[1]; Martinez, Oscar ^[2];

^[3];

^[4];

^[1]; Stanton, John F. ^[5]

Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States); Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences
Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States); Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences; Air Force Research Lab. (AFRL), Kirtland AFB, NM (United States). Space Vechicles Directorate
Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States); Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences; National Radio Astronomy Observatory (NRAO), Charlottesville, VA (United States)
Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States); Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences; Univ. of California, Davis, CA (United States). Dept. of Chemistry
Univ. of Texas, Austin, TX (United States). Dept. of Chemistry and Biochemistry

HOCO is an important intermediate in combustion and atmospheric processes because the OH + CO → H + CO₂ reaction represents the final step for the production of CO₂ in hydrocarbon oxidation, and theoretical studies predict that this reaction proceeds via various intermediates, the most important being this radical. Isotopic investigations of trans- and cis-HOCO have been undertaken using Fourier transform microwave spectroscopy and millimeter-wave double resonance techniques in combination with a supersonic molecular beam discharge source to better understand the formation, chemical bonding, and molecular structures of this radical pair. We find that trans-HOCO can be produced almost equally well from either OH + CO or H + CO₂ in our discharge source, but cis-HOCO appears to be roughly two times more abundant when starting from H + CO₂. Using isotopically labelled precursors, the OH + C¹⁸O reaction predominately yields HOC¹⁸O for both isomers, but H¹⁸OCO is observed as well, typically at the level of 10%-20% that of HOC¹⁸O; the opposite propensity is found for the ¹⁸OH + CO reaction. DO + C¹⁸O yields similar ratios between DOC¹⁸O and D¹⁸OCO as those found for OH + C¹⁸O, suggesting that some fraction of HOCO (or DOCO) may be formed from the back-reaction H + CO₂, which, at the high pressure of our gas expansion, can readily occur. The large ¹³C Fermi-contact term (a_F) for trans- and cis-HO¹³CO implicates significant unpaired electronic density in a σ-type orbital at the carbon atom, in good agreement with theoretical predictions. To conclude, by correcting the experimental rotational constants for zero-point vibration motion calculated theoretically using second-order vibrational perturbation theory, precise geometrical structures have been derived for both isomers.

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Research Organization:: Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Robert A. Welch Foundation

Grant/Contract Number:: FG02-07ER15884; CHE-1012743; F-1283; CHE-1361031

OSTI ID:: 1468981

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 12; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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Title: Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures

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