Structures of C sub 5 H sub 3 sup +

Journal Article · Thu Sep 06 00:00:00 EDT 1990 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100381a017· OSTI ID:5404855

Weiner, B; Williams, C J; Heaney, D ^[1]; Zerner, M C ^[2]

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1. Pennsylvania State Univ., DuBois (USA)
2. Univ. of Florida, Gainesville (USA)

C{sub 5}H{sub 3}{sup +} isomeric structures are identified and characterized according to their vibrational and electronic spectra for possible identification in sooting flame environments and in model FT-ICR experiments. By using quantum chemical means, it is found that the cyclopropenylium cation is the most stable species (MP2/6-31G*//6-31G*), more stable than the others investigated by at least 20 kcal/mol. An estimate of 375 kcal/mol of the heat of formation of ethynylcyclopropenylium cation is made. The production of C{sub 5}H{sub 3}{sup +} in flames from the decomposition of C{sub 5}H{sub 5}{sup +} into C{sub 5}H{sub 3}{sup +} and H{sub 2} is examined, and this reaction is found to be unlikely, even at the high temperatures reached in sooting flames.

• OSTI ID: 5404855
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 94:18; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
ALKENES
ALKYL RADICALS
CALCULATION METHODS
CYCLOALKENES
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
FLAMES
HYDROCARBONS
ISOMERS
ORGANIC COMPOUNDS
PRODUCTION
PROPARGYL RADICALS
RADICALS
SOOT
VIBRATIONAL STATES