Dehydrogenation and Other Non-radiative Relaxation Processes in Gas-Phase Metal−DNA Base Complexes

Pedersen, David Bue; Zgierski, Marek Z.; Simard, Benoît

doi:10.1021/jp034804n

Cited by 5 publications

(4 citation statements)

References 22 publications

(67 reference statements)

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“…A previous experimental/theoretical work devoted to the determination of the neutral aluminum effect on the photochemistry of guanine cannot be considered useful for a comparison because the neutral atom and ion behave differently.…”

Section: Resultsmentioning

confidence: 99%

On the Interaction of Bare and Hydrated Aluminum Ion with Nucleic Acid Bases (U, T, C, A, G) and Monophosphate Nucleotides (UMP, dTMP, dCMP, dAMP, dGMP)

et al. 2006

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The B3LYP/6-311+G(2df,2p) density functional approach was used to study the interaction that aluminum trication, in the bare and hydrated forms, establishes with the nucleic acid bases and the corresponding monophosphate nucleotides. In this investigation, we determine equilibrium geometry of all possible complexes resulting from the attachment of the ion on the different binding sites selected on each ligand. The relative energies of complexes and metal ion affinities are also given. The most meaningful aspect was found to lie in the energetics of this interaction that underlines a very high affinity of aluminum ion for the examined biological systems.

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Section: Resultsmentioning

confidence: 99%

On the Interaction of Bare and Hydrated Aluminum Ion with Nucleic Acid Bases (U, T, C, A, G) and Monophosphate Nucleotides (UMP, dTMP, dCMP, dAMP, dGMP)

et al. 2006

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“…16,17 For nucleobase complexes with neutral metal atoms, Pedersen and co-workers measured photoionization efficiency (PIE) spectra of Al-cytosine and Alguanine-(NH 3 ) 0-2 and studied photoinduced dehydrogenation of Al-L (L ) cytosine, guanine, and guanine-cytosine). [18][19][20] In these studies, the authors observed that the photophysics of the gas-phase complexes was similar to that of solution-phase bases.…”

Section: Introductionmentioning

confidence: 92%

“…Rodgers and Armentrout studied threshold collision-induced dissociation of M + L (M + = Li + , Na + , and K + ; L = uracil, thymine, and adenine) and M + (adenine) (M = Sc + , Ti + , V + , Cr + , Mn + , Fe + , Co + , Ni + , Cu + , and Zn + ) using guided ion beam mass spectrometry. , In combination with theoretical calculations, they examined the preferred binding sites of alkali, early transition, and late transition elements. Following these studies, Yang and Rodgers studied the threshold collision-induced dissociation of alkali ion complexes with substituted uracils and found that methalation, halogenation, thio substitution, or combination of these effects did not influence binding energies significantly or change the binding sites of the alkali ions. − Using laser photodissociation, Yang and co-workers measured photofragmentation spectra of Mg + −L (L = uracil, thymine, and cytosine) and detected the dissociation products of the metal ion and organic fragments. , For nucleobase complexes with neutral metal atoms, Pedersen and co-workers measured photoionization efficiency (PIE) spectra of Al−cytosine and Al−guanine−(NH 3 ) 0 - 2 and studied photoinduced dehydrogenation of Al−L (L = cytosine, guanine, and guanine−cytosine). − In these studies, the authors observed that the photophysics of the gas-phase complexes was similar to that of solution-phase bases.…”

Section: Introductionmentioning

confidence: 99%

Pulsed Field Ionization Electron Spectroscopy and Molecular Structure of Aluminum Uracil

Krasnokutski

Yang

2007

J. Phys. Chem. A

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Al-uracil (Al-C4H4N2O2) was synthesized in a laser-vaporization supersonic molecular beam source and studied with pulsed field ionization-zero electron kinetic energy (ZEKE) photoelectron spectroscopy and density functional theory (DFT). The DFT calculations predicted several low-energy Al-uracil isomers with Al binding to the diketo, keto-enol, and dienol tautomers of uracil. The ZEKE spectroscopic measurements of Al-uracil determined the ionization energy of 43 064(5) cm-1 [or 5.340(6) eV] and a vibrational mode of 51 cm-1 for the neutral complex and several vibrational modes of 51, 303, 614, and 739 cm-1 for the ionized species. Combination of the ZEEK spectrum with the DFT and Franck-Condon factor calculations determined the preferred isomeric structure and electronic states of the Al-uracil complex. This isomer is formed by Al binding to the O4 atom of the diketo tautomer of uracil and has a planar Cs symmetry. The ground electronic states of the neutral and ionized species are 2A' ' and 1A', respectively. The 2A' ' neutral state has a slightly shorter Al-O4 distance than the 1A' ion state. However, the 1A' ion state has stronger metal-ligand binding compared to the 2A' ' state. The increased Al-O4 distance from the 2A' ' state to the 1A' state is attributed to the loss of the pi binding interaction between Al and O4 in the singlet ion state, whereas the increased metal-ligand binding strength is due to the additional charge-dipole interaction in the ion that surpasses the loss of the pi orbital interaction.

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“…17 Pederson et al investigated the photoinduced dehydrogenation processes in the Al-cytosine, Al-guanine, and Mn-guanine complexes. [18][19][20] Liu et al and Sun et al studied the photodissociation of Mg + -uracil, Mg +thymine, and Mg + -cytosine complexes and found that the site of bond rupture is at the carbonyl group bound to Mg + . 21,22 Gillis et al studied the structures of hydrated Li +cytosine and Li + -thymine complexes with infrared multiple photon dissociation and showed that the Li + ion bonds to the O 4 site in both cytosine and thymine.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations

Cao

et al. 2012

The Journal of Chemical Physics

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The nucleobase-gold complexes were studied with anion photoelectron spectroscopy and density functional calculations. The vertical detachment energies of uracil-Au − , thymine-Au − , cytosine-Au − , adenine-Au − , and guanine-Au − were estimated to be 3.37 ± 0.08 eV, 3.40 ± 0.08 eV, 3.23 ± 0.08 eV, 3.28 ± 0.08 eV, and 3.43 ± 0.08 eV, respectively, based on their photoelectron spectra. The combination of photoelectron spectroscopy experiments and density functional calculations reveals the presence of two or more isomers for these nucleobase-gold complexes. The major isomers detected in the experiments probably are formed by Au anion with the canonical tautomers of the nucleobases. The gold anion essentially interacts with the nucleobases through N-H ••• Au hydrogen bonds.

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Dehydrogenation and Other Non-radiative Relaxation Processes in Gas-Phase Metal−DNA Base Complexes

Cited by 5 publications

References 22 publications

On the Interaction of Bare and Hydrated Aluminum Ion with Nucleic Acid Bases (U, T, C, A, G) and Monophosphate Nucleotides (UMP, dTMP, dCMP, dAMP, dGMP)

On the Interaction of Bare and Hydrated Aluminum Ion with Nucleic Acid Bases (U, T, C, A, G) and Monophosphate Nucleotides (UMP, dTMP, dCMP, dAMP, dGMP)

Pulsed Field Ionization Electron Spectroscopy and Molecular Structure of Aluminum Uracil

Hydrogen bonds in the nucleobase-gold complexes: Photoelectron spectroscopy and density functional calculations

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