N3 and O2 Protonated Conformers of the Cytosine Mononucleotides Coexist in the Gas Phase

Journal of the American Society for Mass Spectrometry
R R WuM T Rodgers

Abstract

The gas-phase conformations of the protonated forms of the DNA and RNA cytosine mononucleotides, [pdCyd+H]+ and [pCyd+H]+, are examined by infrared multiple photon dissociation (IRMPD) action spectroscopy over the IR fingerprint and hydrogen-stretching regions complemented by electronic structure calculations. The low-energy conformations of [pdCyd+H]+ and [pCyd+H]+ and their relative stabilities are computed at the B3LYP/6-311+G(2d,2p)//B3LYP/6-311+G(d,p) and MP2(full)/6-311+G(2d,2p)//B3LYP/6-311+G(d,p) levels of theory. Comparisons of the measured IRMPD action spectra and B3LYP/6-311+G(d,p) linear IR spectra computed for the low-energy conformers allow the conformers present in the experiments to be determined. Similar to that found in previous IRMPD action spectroscopy studies of the protonated forms of the cytosine nucleosides, [dCyd+H]+ and [Cyd+H]+, both N3 and O2 protonated cytosine mononucleotides exhibiting an anti orientation of cytosine are found to coexist in the experimental population. The 2'-hydroxyl substituent does not significantly influence the most stable conformations of [pCyd+H]+ versus those of [pdCyd+H]+, as the IRMPD spectral profiles of [pdCyd+H]+ and [pCyd+H]+ are similar. However, the presence of the...Continue Reading

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Apr 16, 2015·The Journal of Physical Chemistry. B·R R WuM T Rodgers
May 20, 2016·Physical Chemistry Chemical Physics : PCCP·R R WuM T Rodgers

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Citations

Nov 7, 2018·Physical Chemistry Chemical Physics : PCCP·Rianne E van OutersterpAnouk M Rijs
May 22, 2019·Journal of the American Society for Mass Spectrometry·Zachary J DevereauxM T Rodgers
Jul 10, 2019·Journal of the American Society for Mass Spectrometry·L A HamlowM T Rodgers
Aug 23, 2019·Journal of the American Society for Mass Spectrometry·C C HeM T Rodgers
Sep 11, 2020·Rapid Communications in Mass Spectrometry : RCM·Giovanni VenturaTommaso R I Cataldi
Nov 26, 2020·Journal of the American Society for Mass Spectrometry·Frederik LermytePeter B O'Connor
Sep 12, 2018·The Journal of Physical Chemistry. B·C C HeM T Rodgers

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