Isotope effect on the static distortion and the dynamics of partially deuteriated Jahn-Teller active radical cations: Cyclopropane-1,1-d sub 2
- Government Industrial Research Institute, Kita (Japan)
An isotope effect in the Jahn-Teller (J-T) distortion has been found for the partially deuteriated cyclopropane radical cation (cyclopropane-1,1-d{sub 2}{sup +}) formed in the frozen matrices at 4 K. The cation radical distorts from a regular triangle with D{sub 3h} symmetry into an obtuse triangle with C{sub 2v} symmetry. The singly occupied molecular orbital (SOMO) is found to be 6a{sub 1}, as is the case of the protiated cyclopropane radical cation. In the deformed cyclopropane-1,1-d{sub 2}{sup +}, the CD{sub 2} group tends to occupy the top of the obtuse triangle selectively. Moreover, the barrier of the J-T potential trough increased by the partial deuteriation. The result is discussed in relation to the J-T distortion of partially deuteriated ethane radical cations.
- OSTI ID:
- 7246523
- Journal Information:
- Journal of Physical Chemistry; (USA), Vol. 93:18; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CYCLOALKANES
ISOTOPE EFFECTS
JAHN-TELLER EFFECT
DATA ANALYSIS
DEUTERIUM
EXPERIMENTAL DATA
MEASURING INSTRUMENTS
MEASURING METHODS
PROPANE
RADICALS
ULTRALOW TEMPERATURE
ALKANES
DATA
HYDROCARBONS
HYDROGEN ISOTOPES
INFORMATION
ISOTOPES
LIGHT NUCLEI
NUCLEI
NUMERICAL DATA
ODD-ODD NUCLEI
ORGANIC COMPOUNDS
STABLE ISOTOPES
400000* - Chemistry
400201 - Chemical & Physicochemical Properties
400202 - Isotope Effects
Isotope Exchange
& Isotope Separation