Vibrational spectra of C/sub 3/H/sub 3//sup +/, C/sub 3/D/sub 3//sup +/, C/sub 3/H/sub 2/D/sup +/, and C/sub 3/D/sub 2/H. mu. and force constants for this ion system
Infrared and Raman spectra of the four hydrogen-deuterium isotopomers of the cyclopropenyl cation, C/sub 3/H/sub 3//sup +/, C/sub 3/D/sub 3//sup +/, C/sub 3/H/sub 2/D/sup +/, and C/sub 3/D/sub 2/H/sup +/, have been recorded. A virtually complete assignment has been made of the spectroscopically active, in-plane fundamentals of the set of our ions. Assignments for the out-of-plane vibrational modes are fragmentary. For the C/sub 3/H/sub 3//sup +/ ion, the frequencies (cm/sup -1/) are as follows: a/sub 1/' 3183, 1626; a/sub 2/' (1031); e' 3138, 1290, 927; a/sub 2/'' 758; e'' (990), where the values in parentheses are from normal coordinate calculations. A complete, general-valence force field of 12 constants has been fitted to the set of 31 observed frequencies. Force constants for CC stretching (7.890 mdyn A/sup -1/, CH stretching (5.284 mdyn A/sup -1/), an CH in-plane bending (0.599 mdyn A rad/sup -2/) are each larger than the corresponding force constants for benzene. The large force constant for CC stretching implies that the cyclopropenyl cation has exceptionally strong ..pi..-bonding.
- Research Organization:
- Oberlin, College, OH
- OSTI ID:
- 5658907
- Journal Information:
- J. Am. Chem. Soc.; (United States), Vol. 108:15
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CYCLOALKENES
NORMAL-MODE ANALYSIS
DEUTERIUM COMPOUNDS
CATIONS
EXPERIMENTAL DATA
INFRARED SPECTRA
ISOTOPE EFFECTS
VIBRATIONAL STATES
ALKENES
CHARGED PARTICLES
DATA
ENERGY LEVELS
EXCITED STATES
HYDROCARBONS
HYDROGEN COMPOUNDS
INFORMATION
IONS
NUMERICAL DATA
ORGANIC COMPOUNDS
SPECTRA
400301* - Organic Chemistry- Chemical & Physicochemical Properties- (-1987)