Vertical excitation energies for ribose and deoxyribose nucleosides

So, Remmick; Alavi, Saman

doi:10.1002/jcc.20699

Cited by 24 publications

(25 citation statements)

References 18 publications

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“…So and Alavi have previously reported excited state energies for adenosine, guanosine, cytidine and uridine (structurally very similar to thymidine) using density functional theory (B3LYP) in conjunction with the 311++G(d,p) and aug-cc-pVDZ basis sets [50]. For comparative purposes, equivalent calculations were also reported for the isolated bases.…”

Section: Resultsmentioning

confidence: 99%

Ultrafast non-radiative decay of gas-phase nucleosides

Camillis

Miles

Alexander

et al. 2015

Phys. Chem. Chem. Phys.

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The ultrafast photo-physical properties of DNA are crucial in providing a stable basis for life. Although the DNA bases efficiently absorb ultraviolet (UV) radiation, this energy can be dissipated to the surrounding environment by the rapid conversion of electronic energy to vibrational energy within about a picosecond. The intrinsic nature of this internal conversion process has previously been demonstrated through gas phase experiments on the bases, supported by theoretical calculations. De-excitation rates appear to be accelerated when individual bases are hydrogen bonded to solvent molecules or their complementary Watson-Crick pair. In this paper, the first gas-phase measurements of electronic relaxation in DNA nucleosides following UV excitation are reported. Using a pump-probe ionization scheme, the lifetimes for internal conversion to the ground state following excitation at 267 nm are found to be reduced by around a factor of two for adenosine, cytidine and thymidine compared with the isolated bases. These results are discussed in terms of a recent proposition that a charge transfer state provides an additional internal conversion pathway mediated by proton transfer through a sugar to base hydrogen bond.

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Section: Resultsmentioning

confidence: 99%

Ultrafast non-radiative decay of gas-phase nucleosides

Camillis

Miles

Alexander

et al. 2015

Phys. Chem. Chem. Phys.

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“…The peak at 161.8 nm (7.66 eV) arises from strong thymine absorption as determined by Shlukla and Leszczynsky [22]. The peaks at 177.4 nm (6.99 eV), 188.3 nm (6.59 eV) and 201.5 nm (6.15 eV) are due to the strong transitions located at 6.28 (4 1 A'), 6.38 (6 1 A') and 6.81 (8 1 A') calculated by Borin et al [23] for purine N(7)H and N(9)H. The peak 209.9nm (5.91 eV) may be due to n π* guanine transition and a π π* transition in thymine [22] and the peak at 263.4 (4.708 eV) is generally assigned to all bases, see for example the recent work of So and Alavi [24], with assignments of vertical excitation energies displayed in [25]. In addition, the DNA molecule spectra should have contributions of deoxyribose and phosphate groups as will be discussed later.…”

Section: Effect Of Vuv Radiation On Dna Electronic Transitionsmentioning

confidence: 93%

UV degradation of deoxyribonucleic acid

Gomes

Ribeiro

Shaw

et al. 2009

Polymer Degradation and Stability

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“…Detailed discussion about the experimental and theoretical electronic transitions of nucleic acid bases can be found in the recent review article [37]. So and Alavi [157] have recently studied vertical transitions of DNA and RNA nucleosides at the TDDFT level using the B3LYP functional and the 6-311++G(d,p) and aug-cc-pVDZ basis sets. It was revealed that the sugar binding to isolated bases generally does not affect the nature of the lowest singlet * and n * transitions of isolated bases significantly, but consequent to the sugar binding new low energy lying n * and * transitions are also obtained.…”

Section: Electronic Transitions Of Dna Basesmentioning

confidence: 99%

Computational Study of UV-Induced Excitations of DNA Fragments

Shukla

Leszczyński

2008

Challenges and Advances in Computational Chemistry and Physics

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The recent experimental and theoretical results in elucidating the structures and properties of ultraviolet (UV)-induced electronic excitations of DNA fragments and related analogs are discussed. Although, the electronic absorption maxima of nucleic acid bases are in the UV region of the energy spectrum, these genetic molecules are highly photostable. The observed photostability is the outcome of the extremely short excited state life-times. This fundamental characteristic of nucleic acid bases on the other hand is attained by the ultrafast nonradiative decay through internal conversion. Recent theoretical investigations unambiguously show that excited state geometries are generally nonplanar, though the amount of nonplanarity depends on the level of theory used in the calculation. It is also evident that conical intersections involving ground and excited state potential energy surfaces are instrumental for such nonradiative deactivation. Though, theory and experiments are complementary to each other, but the experimental progress in studying excited state properties are far ahead compared to the theoretical methods. For example, it is still very challenging for an extensive investigation of excited state properties of systems like nucleic acid bases at multi-configurational theoretical levels and with large basis sets augmented with diffuse functions. The theoretical and computational bottleneck impedes the investigation of effect of stacking interaction, which is of the fundamental importance for DNA, at the reliable theoretical level. However, we hope that with the theoretical and computational advances such investigations will be possible in near future

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Vertical excitation energies for ribose and deoxyribose nucleosides

Cited by 24 publications

References 18 publications

Ultrafast non-radiative decay of gas-phase nucleosides

Ultrafast non-radiative decay of gas-phase nucleosides

UV degradation of deoxyribonucleic acid

Computational Study of UV-Induced Excitations of DNA Fragments

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