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 Title: Molecular Structure Of The Phenyl Radical (c6h5) Author(s): Stanton, John F. Contributor(s): McCarthy, Michael C.; Martinez, Oscar, Jr.; Crabtree, Kyle N. Subject(s): Structure determination Abstract: Phenyl (C$_6$H$_5$) is the prototypical aryl radical, and is thought to be a critical intermediate for soot formation in combustion environments and a precursor to the formation of PAHs in space. Despite the fundamental importance of this species, its molecular structure has never been measured experimentally. We have measured the rotational spectra of C$_6$H$_5$ and all of its singly-substituted D and $^{13}$C isotopologues in the 170--190 and 250--270 GHz bands in a positive column discharge of dilute benzene (or C$_6$H$_5$D/$^{13}$CC$_5$H$_6$) in Ar. The experimentally determined rotational constants were combined with zero point vibrational and electronic corrections calculated at the CCSD(T) level of theory to derive the semi-experimental equilibrium structure ($r_e^{emp}$). Issue Date: 2014-06-18 Publisher: International Symposium on Molecular Spectroscopy Citation Info: Stanton, J.F.; McCarthy, M.C.; Martinez Jr., O.; Crabtree, K.N. MOLECULAR STRUCTURE OF THE PHENYL RADICAL (C6H5). Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WJ11 Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/50996 DOI: https://doi.org/10.15278/isms.2014.WJ11 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-09-172015-04-14
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