Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 116, Issue 39, Pages 9689-9695Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp307631n
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Funding
- National Science Foundation [CHE-0956025, CHE-1057466]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0956025] Funding Source: National Science Foundation
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Protonated pyrrole cations are produced in a pulsed discharge/supersonic expansion source, mass-selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy. Vibrational spectra in both the fingerprint and C-H/N-H stretching regions are obtained using the method of tagging with argon. Sharp vibrational structure is compared to IR spectra predicted by theory for the possible alpha-, beta-, and N-protonated structures. The spectral differences among these isomers are much larger than the frequency shifts due to argon attachment at alternative sites. Though alpha-protonation predominates thermodynamically, the kinetically favored beta-protonated species is also observed for the first time (in 3-4 times lower abundance under the conditions employed here). Theoretical investigations attribute the greater stability of alpha-protonated pyrrole to topological charge stabilization, rather than merely to the greater number of resonance contributors. The far-IR pattern of protonated pyrrole does not match the interstellar UIR bands.
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