New insights into the gas-phase unimolecular fragmentations of [Cysteine–Ca]2+ complexes

Hurtado, Marcela; Mó, Otília; Yáñez, Manuel; Herrera, Bárbara; Lamsabhi, Al Mokhtar

doi:10.1016/j.comptc.2014.08.015

Cited by 2 publications

(2 citation statements)

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“…The majority of these events are generated by secondary particles such as low-energy electrons, − radicals, and singly or multiply charged ions ,, which play a crucial role in structural and chemical modifications in DNA constituents. For this reason, theoretical and experimental investigations of the action of multiply charged ions on the building blocks of nucleic acids have raised great interest. ,,− From the theoretical point of view, the work of O. Mó and M. Yáñez has been pioneering in the application of computational chemistry tools to study fragmentation of biomolecules, , as for instance the study of the unimolecular reactivity of the complexes of nucleobases (thymine or uracil), with metal ions (Co, Ca, Ni, Zn, or Cu). − Taking into account the importance of a furan molecule from the biological point of view, it seems that this simple molecule is very attractive to study, in collision with electrons, , ions, or synchrotron radiation. − Additionally, because our motivation to investigate this molecule is driven by its simplicity, it is also an ideal choice for the verification of the theoretical approaches used in our work.…”

Section: Introductionmentioning

confidence: 99%

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

et al. 2018

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We present a complete exploration of the different fragmentation mechanisms of furan (CHO) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H loss processes (this last one was not yet explored). Our results are compared with the existing experimental and theoretical investigations for furan fragmentation. At low energies the first processes to appear are isomerization, which always implies the breaking of one C-O bond and one or several hydrogen transfers; at intermediate energies the fragmentation of the molecular skeleton becomes the most relevant mechanism; and H/H loss is the dominant processes at high energy. However, the three mechanisms are active in very wide energy ranges and, therefore, at most energies there is a competition among them.

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Section: Introductionmentioning

confidence: 99%

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

et al. 2018

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“…Authors used electrospray ionization (ESI) coupled to MS to characterize the resulting complexes and confirmed the high affinity of cobalt(II) towards the sulfur atom. Energetic studies involving interactions of cysteine with alkali metal cations, Be 2+ , Ca 2+ and Mg 2+ , have also been published . Concerning the interactions between organotins and cysteine, various studies using potentiometry and Mössbauer spectroscopic methods have been reported .…”

Section: Introductionmentioning

confidence: 99%

Gas‐phase interactions of organotin compounds with cysteine

et al. 2016

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The gas-phase interactions of cysteine with di-organotin and tri-organotin compounds have been studied by mass spectrometry experiments and quantum calculations. Positive-ion electrospray spectra show that the interaction of di- and tri-organotins with cysteine results in the formation of [(R) Sn(Cys-H)] and [(R) Sn(Cys)] ions, respectively. MS/MS spectra of [(R) Sn(Cys-H)] complexes are characterized by numerous fragmentation processes, notably associated with elimination of NH and (C,H ,O ). Several dissociation routes are characteristic of each given organic species. Upon collision, both the [(R) Sn(Gly)] and [(R) Sn(Cys)] complexes are associated with elimination of the intact amino acid, leading to the formation of [(R) Sn] cation. But for the latter complex, two additional fragmentation processes are observed, associated with the elimination of NH and C H O S. Calculations indicate that the interaction between organotins and cysteine is predominantly electrostatic but also exhibits a considerable covalent character, which is slightly more pronounced in tri-organotin complexes. A preferred bidentate interaction of the type -η -S-NH , with sulfur and the amino group, is observed. As for the [(R) Sn(Cys)] complexes, their stability is due to the combination of the hydrogen bond taking place between the amino group and the sulfur lone pair and the interaction between the carboxylic oxygen atom and the metal. Copyright © 2016 John Wiley & Sons, Ltd.

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New insights into the gas-phase unimolecular fragmentations of [Cysteine–Ca]2+ complexes

Cited by 2 publications

References 36 publications

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

Gas‐phase interactions of organotin compounds with cysteine

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