Molecular Structure Of The Phenyl Radical (c6h5)

Stanton, John F.

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https://hdl.handle.net/2142/50996 Copy

Description

Title

Molecular Structure Of The Phenyl Radical (c6h5)

Author(s)

Stanton, John F.

Contributor(s)

• McCarthy, Michael C.
• Martinez, Oscar, Jr.
• Crabtree, Kyle N.

Issue Date

2014-06-18

Keyword(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 ($r_e^{emp}$).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50996

DOI

https://doi.org/10.15278/isms.2014.WJ11

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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