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Start Over Author "Crabtree, Kyle N." Journal angewandte chemie
3 results on '"Crabtree, Kyle N."'

3. An Accurate Molecular Structure of Phenyl, the Simplest Aryl Radical.

Author

Martinez, Oscar, Crabtree, Kyle N., Gottlieb, Carl A., Stanton, John F., and McCarthy, Michael C.

Subjects
*ARYL radicals, *MOLECULAR structure, *PHENYL compounds, *CARBON-hydrogen bonds, *SUBSTITUENTS (Chemistry), *AB initio quantum chemistry methods
Abstract

The phenyl radical (C6H5.) is the prototypical σ-type aryl radical and one of the most common aromatic building blocks for larger ring molecules. Using a combination of rotational spectroscopy of singly substituted isotopic species and vibrational corrections calculated theoretically, an extremely accurate molecular structure has been determined. Relative to benzene, the phenyl radical has a substantially larger C-Cipso-C bond angle [125.8(3)° vs. 120°], and a shorter distance [2.713(3) Å vs. 2.783(2) Å] between the ipso and para carbon atoms. [ABSTRACT FROM AUTHOR]

Published
2015
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