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Issue 18, 2010
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Collision-induced dissociation (CID) of guanine radical cation in the gas phase: an experimental and computational study

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Abstract

Gas-phase guanine (G) radical cations were generated by electrospraying a solution of guanosine (L) and Cu(NO3)2. Collision-induced dissociation (CID) for guanine radical cations yielded five competing dissociation channels, corresponding to the elimination neutral molecules of NH3, HCN, H2NC[triple bond, length as m-dash]N (HN[double bond, length as m-dash]C[double bond, length as m-dash]NH), HNCO and the neutral radical ˙N[double bond, length as m-dash]C[double bond, length as m-dash]NH, respectively. The primary product ions were further characterized by their relevant fragmentions. Ab initio and density functional theory (DFT) calculations were employed to explain the experimental observations. Ten stable radical cation isomers were optimized and the potential energy surfaces (PESs) for the isomerization processes were explored in detail. Starting with the most stable isomer, the primary dissociation channels of guanine radical cations were theoretically investigated. DFT calculations show that the energy barriers for the eliminations of NH3, HCN, H2NC[triple bond, length as m-dash]N (HN[double bond, length as m-dash]C[double bond, length as m-dash]NH), HNCO and ˙N[double bond, length as m-dash]C[double bond, length as m-dash]NH are 397 kJ mol−1, 479 kJ mol−1, 294 kJ mol−1 (298 kJ mol−1), 306 kJ mol−1, and 275 kJ mol−1, respectively. The results are consistent with the energy-resolved CID of guanine radical cation, in which the eliminations of NH3 and HCN are less abundant than the other channels.

Graphical abstract: Collision-induced dissociation (CID) of guanine radical cation in the gas phase: an experimental and computational study

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Supplementary files

Article information


Submitted
18 Sep 2009
Accepted
17 Feb 2010
First published
18 Mar 2010

Phys. Chem. Chem. Phys., 2010,12, 4667-4677
Article type
Paper

Collision-induced dissociation (CID) of guanine radical cation in the gas phase: an experimental and computational study

P. Cheng, Y. Li, S. Li, M. Zhang and Z. Zhou, Phys. Chem. Chem. Phys., 2010, 12, 4667
DOI: 10.1039/B919513K

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