An Accurate Molecular Structure of Phenyl,the Simplest Aryl Radical |
| |
| Authors: | Dr Oscar Martinez Jr Prof Kyle N Crabtree Dr Carl A Gottlieb Prof John F Stanton Dr Michael C McCarthy |
| |
| Institution: | 1. Harvard‐Smithsonian Center for Astrophysics, Cambridge, MA 02138 (USA);2. Present address: Air Force Research Laboratory, Space Vehicles Directorate, Kirtland AFB, NM 87117 (USA);3. Present address: Department of Chemistry, University of California‐Davis, Davis, CA 95616 (USA);4. Institute for Theoretical Chemistry, Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712 (USA) |
| |
| 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. |
| |
| Keywords: | ab initio calculations molecular structure rotational spectroscopy |
|
|
