期刊
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
卷 22, 期 10, 页码 1862-1871出版社
AMER CHEMICAL SOC
DOI: 10.1007/s13361-011-0208-7
关键词
Triethyl phosphate; Free electron laser; Infrared multiple photon dissociation; Protons; Sodium cations
资金
- National Science Foundation [PIRE-0730072, CHE-0911191]
- WSU
- Nederlandse Organisatie voor Wetenschappeklijk Onderzoek (NWO)
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0911191] Funding Source: National Science Foundation
The gas-phase structures of protonated and sodium cationized complexes of triethyl phosphate, [TEP + H](+) and [TEP + Na](+), are examined via infrared multiple photon dissociation (IRMPD) action spectroscopy using tunable IR radiation generated by a free electron laser, a Fourier transform ion cyclotron resonance mass spectrometer with an electrospray ionization source, and theoretical electronic structure calculations. Measured IRMPD action spectra are compared to linear IR spectra calculated at the B3LYP/6-31 G(d,p) level of theory to identify the structures accessed in the experimental studies. For comparison, theoretical studies of neutral TEP are also performed. Sodium cationization and protonation produce changes in the central phosphate geometry, including an increase in the alkoxy a OPO bond angle and shortening of the alkoxy P-O bond. Changes associated with protonation are more pronounced than those produced by sodium cationization.
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