Vinylidene radical cation: A sizable barrier to unimolecular rearrangement to the acetylene radical cation

Journal Article · Wed Nov 01 23:00:00 EST 1989 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100359a010· OSTI ID:7022410

Hamilton, T P; Schaefer, III, H F ^[1]

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1. Univ. of Georgia, Athens (USA)

The activation energy for isomerization of the lowest electronic state ({sup 2}B{sub 1}) of the radical cation of vinylidene to the {sup 2}{Pi}{sub u} acetylene radical cation is predicted to be about 10 kcal/mol by high-level ab initio theory. Thus, the {sup 2}B{sub 1} cation is metastable and may be observable. This is in conflict with conclusions based on previous theoretical results but apparently in agreement with two recent experimental studies employing collisional activation mass spectrometry.

• OSTI ID: 7022410
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 93:22; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACETYLENE
ACTIVATION ENERGY
ALKYNES
CALCULATION METHODS
CHEMICAL REACTIONS
DATA ANALYSIS
ENERGY
HYDROCARBONS
ISOMERIZATION
MATHEMATICAL MODELS
MOLECULAR MODELS
ORGANIC COMPOUNDS
RADICALS
VINYLIDENE RADICALS