Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 13, Pages 2201-2207Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz5010895
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Funding
- Department of Energy Basic Energy Research, Chemical Sciences Division [DE-FG02-96ER14656]
- National Science Foundation [CHE-0848606, CHE-1112466]
- Robert A. Welch Foundation [F-1283]
- United States Department of Energy, Basic Energy Sciences [DE-FG02-07ER15884]
- United States Department of Energy's Bioenergy Technology Office [DE-AC36-99GO10337]
- National Renewable Energy Laboratory
- U.S. Department of Energy (DOE) [DE-FG02-96ER14656] Funding Source: U.S. Department of Energy (DOE)
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1403979] Funding Source: National Science Foundation
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Chirped-pulse Fourier transform microwave spectroscopy (CP-FTMW) is combined with a flash pyrolysis (hyperthermal) microreactor as a novel method to investigate the molecular structure of cyclopentadienone (C5H4=O), a key reactive intermediate in biomass decomposition and aromatic oxidation. Samples of C5H4=O were generated cleanly from the pyrolysis of o-phenylene sulfite and cooled in a supersonic expansion. The C-13 isotopic species were observed in natural abundance in both C5H4=O and in C5D4=O samples, allowing precise measurement of the heavy atom positions in C5H4=O. The eight isotopomers include: C5H4=O, C5D4=O, and the singly C-13 isotopomers with C-13 substitution at the C1, C2, and C3 positions. Microwave spectra were interpreted by CCSD(T) ab initio electronic structure calculations and an r(e) molecular structure for C5H4=O was found. Comparisons of the structure of this anti-aromatic molecule are made with those of comparable organic molecules, and it is concluded that the disfavoring of the anti-aromatic zwitterionic resonance structure is consistent with a more pronounced C=C/C-C bond alternation.
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