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- W2316395535 endingPage "7990" @default.
- W2316395535 startingPage "7980" @default.
- W2316395535 abstract "The infrared and near-infrared spectra of acetylacetone, acetylacetone-d8, and hexafluoroacetylacetone are characterized from experiment and computations at different levels. In the fundamental region, the intramolecular hydrogen bonded OH-stretching transition is clearly observed as a very broad band with substantial structure and located at significantly lower frequency compared to common OH-stretching frequencies. There is no clear evidence for OH-stretching overtone transitions in the near-infrared region, which is dominated by the CH-stretching overtones of the methine and methyl CH bonds. From molecular dynamics (MD) simulations, with a potential energy surface previously validated for tunneling splittings, the infrared spectra are determined and used in assigning the experimentally measured ones. It is found that the simulated spectrum in the region associated with the proton transfer mode is exquisitely sensitive to the height of the barrier for proton transfer. Comparison of the experimental and the MD simulated spectra establishes that the barrier height is around 2.5 kcal/mol, which favorably compares with 3.2 kcal/mol obtained from high-level electronic structure calculations." @default.
- W2316395535 created "2016-06-24" @default.
- W2316395535 creator A5010154021 @default.
- W2316395535 creator A5015994832 @default.
- W2316395535 creator A5060822545 @default.
- W2316395535 creator A5091638129 @default.
- W2316395535 date "2015-07-07" @default.
- W2316395535 modified "2023-09-24" @default.
- W2316395535 title "Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone" @default.
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- W2316395535 doi "https://doi.org/10.1021/acs.jpca.5b01863" @default.
- W2316395535 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25894207" @default.
- W2316395535 hasPublicationYear "2015" @default.
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