Photoelectron spectroscopy of the allylic anion

Journal Article · Wed Dec 12 04:00:00 EST 1984 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00337a016· OSTI ID:5768190

Oakes, J M; Ellison, G B

The authors have examined the photodetachment spectra of the allylic anion (CH/sub 2/CHCH/sub 2//sup -/) and two of its deuterated isotopes, CH/sub 2/CDCH/sub 2//sup -/ and CD/sub 2/CDCD/sub 2//sup -/. The electron affinities (EA) of the corresponding allyl radicals are EA(CH/sub 2/CHCH/sub 2/) = 0.362 +/- 0.020 eV, EA(CH/sub 2/CDCH/sub 2/) = 0.373 +/- 0.020 eV, and EA(CD/sub 2/CDCD/sub 2/) = 0.381 +/- 0.026 eV. The photoelectron spectra of these ions show only one active vibronic mode which the authors assign as the in-plane C-C-C bend. This leads them to conclude that the anion has a planar, symmetric C/sub 2v/ geometry. Computational modeling yields a geometry for the CH/sub 2/CHCH/sub 2//sup -/ ion with a C-C-C bond angle 16/sup 0/ greater than that of the allyl radical. 41 references, 9 figures, 5 tables.

• Research Organization: Univ. of Colorado, Boulder
• DOE Contract Number: AC02-80ER10722
• OSTI ID: 5768190
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 106:25; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
AFFINITY
ALKYL RADICALS
ALLYL RADICALS
ANIONS
CHARGED PARTICLES
CORRELATIONS
DATA
DATA ANALYSIS
DEUTERIUM
DEUTERIUM COMPOUNDS
ELECTROMAGNETIC RADIATION
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
EXPERIMENTAL DATA
FRANCK-CONDON PRINCIPLE
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
INFORMATION
IONS
ISOTOPE EFFECTS
ISOTOPES
LASER RADIATION
LIGHT NUCLEI
MATHEMATICAL MODELS
MOLECULAR STRUCTURE
NUCLEI
NUMERICAL DATA
ODD-ODD NUCLEI
PHOTOELECTRON SPECTROSCOPY
RADIATIONS
RADICALS
SPECTROSCOPY
STABLE ISOTOPES
STRUCTURAL CHEMICAL ANALYSIS
VIBRATIONAL STATES