Infrared Multiple Photon Dissociation Action Spectroscopy and Theoretical Studies of Diethyl Phosphate Complexes: Effects of Protonation and Sodium Cationization on Structure

The gas-phase structures of deprotonated, protonated, and sodium-cationized complexes of diethyl phosphate (DEP) including [DEP − H] − , [DEP + H] + , [DEP + Na] + , and [DEP − H + 2Na] + are examined via infrared multiple photon dissociation (IRMPD) action spectroscopy using tunable IR radiation ge...

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Published inJournal of the American Society for Mass Spectrometry Vol. 22; no. 1; pp. 81 - 92
Main Authors Fales, B. S., Fujamade, N. O., Nei, Y.-w., Oomens, J., Rodgers, M. T.
Format Journal Article
LanguageEnglish
Published New York Springer-Verlag 2011
Elsevier
Springer Nature B.V
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Summary:The gas-phase structures of deprotonated, protonated, and sodium-cationized complexes of diethyl phosphate (DEP) including [DEP − H] − , [DEP + H] + , [DEP + Na] + , and [DEP − H + 2Na] + 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 (FT-ICR MS) with an electrospray ionization (ESI) source, and theoretical electronic structure calculations. Measured IRMPD spectra are compared to linear IR spectra calculated at the B3LYP/6-31G(d,p) level of theory to identify the structures accessed in the experimental studies. For comparison, theoretical studies of neutral complexes are also performed. These experiments and calculations suggest that specific geometric changes occur upon the binding of protons and/or sodium cations, including changes correlating to nucleic acid backbone geometry, specifically P–O bond lengths and ∠OPO bond angles. Information from these observations may be used to gain insight into the structures of more complex systems, such as nucleotides and solvated nucleic acids.
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ISSN:1044-0305
1879-1123
DOI:10.1007/s13361-010-0007-6