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Title: The diradical (CH₃)₂CHN and its isomeric molecule (CH₃)₂C=HN : generation and characterization
Authors: Sun, Z
Wang, D
Ding, R
Ge, M
Wang, D
Chau, FT
Mok, DKW 
Issue Date: 1-Jul-2003
Source: Journal of chemical physics, 1 July 2003, v. 119, no. 1, p. 293-299
Abstract: A continuously flowing (CH₃)₂CHN beam is generated by pyrolysis of (CH₃)₂CHN₃at 113(±0.5)°C using normal inlet system with an 8 mm bore of the exit of the quartz tube under the presence of molecular sieve (30 Å) and stabilizing NO gas, and its HeI photoelectron (PE) spectrum is also recorded in situ. A spectrum recorded further away from the pyrolysis catalyst or by using a 0.4 mm bore of the quartz tube is the PE spectrum of (CH₃)₂=NH, which comes from the isomerization of (CH₃)₂CHN. The ionization energies of (CH₃)₂CHN and (CH₃)₂C=NH are determined for the first time by the photoelectron spectroscopy experiment, and Gaussian 2 and improved density functional theory calculations. Experimental and theoretical results agree reasonably well, and show that (CH₃)₂CHN is a diradical with C[sub s] symmetry and has a³A" ground state, and (CH₃)₂C=NH is a closed shell molecule with C[sub s] symmetry.
Keywords: Organic compounds
Free radicals
Ground states
Pyrolysis
Photoelectron spectra
Ionisation potentia
Density functional theory
Publisher: American Institute of Physics
Journal: Journal of chemical physics 
ISSN: 0021-9606
EISSN: 1089-7690
DOI: 10.1063/1.1577316
Rights: © 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Z. Sun et al., J. Chem. Phys. 119, 293 (2003) and may be found at http://link.aip.org/link/?jcp/119/293.
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