ArticleThe journal of physical chemistry. B2011
Density functional theory studies of the extent of hole delocalization in one-electron oxidized adenine and guanine base stacks.
Article in The journal of physical chemistry. B, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- Hole Transfer and the Resulting DNA Damage.Biomolecules · 2024Review
- The Influence of Oxidized Imino-Allantoin in the Presence ofInternational journal of molecular sciences · 2024Article
- Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases.Molecules (Basel, Switzerland) · 2022Article
- Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations.The journal of physical chemistry. B · 2022Article
- Electron Holes in G-Quadruplexes: The Role of Adenine Ending Groups.International journal of molecular sciences · 2021Article
- Advanced Raman Spectroscopy Detection of Oxidative Damage in Nucleic Acid Bases: Probing Chemical Changes and Intermolecular Interactions in Guanosine at Ultralow Concentration.Analytical chemistry · 2021Article
- One-electron oxidation of ds(5'-GGG-3') and ds(5'-G(8OG)G-3') and the nature of hole distribution: a density functional theory (DFT) study.Physical chemistry chemical physics : PCCP · 2020Article
- Review
- The Dynamics of Hole Transfer in DNA.Molecules (Basel, Switzerland) · 2019Review
- Excited States of One-Electron Oxidized Guanine-Cytosine Base Pair Radicals: A Time Dependent Density Functional Theory Study.The journal of physical chemistry. A · 2019Article
- DNA Damage Emanating From a Neutral Purine Radical Reveals the Sequence Dependent Convergence of the Direct and Indirect Effects of γ-Radiolysis.Journal of the American Chemical Society · 2017Article
- Sequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays.Scientific reports · 2014Article
- Proton transfer induced SOMO-to-HOMO level switching in one-electron oxidized A-T and G-C base pairs: a density functional theory study.The journal of physical chemistry. B · 2014Article
- Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations.Journal of biomolecular structure & dynamics · 2014Article
- Nature of noncovalent interactions in catenane supramolecular complexes: calibrating the MM3 force field with ab initio, DFT, and SAPT methods.The journal of physical chemistry. A · 2013Article
- DFT studies on one-electron oxidation and one-electron reduction for 2- and 4-aminopyridines.Journal of molecular modeling · 2012Article
- One-electron oxidation of neutral sugar radicals of 2'-deoxyguanosine and 2'-deoxythymidine: a density functional theory (DFT) study.The journal of physical chemistry. B · 2012Article
- Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine--DFT studies.Journal of molecular modeling · 2012Article
- Formation of N-N cross-links in DNA by reaction of radiation-produced DNA base pair diradicals: a DFT study.The journal of physical chemistry. B · 2011Article
- Comment on "Theoretical study of polaron formation in poly(G)-poly(C) cations".The journal of physical chemistry. B · 2011Article
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Abstract
This study investigates the extent of hole delocalization in one-electron oxidized adenine (A) and guanine (G) stacks and shows that new IR vibrational bands are predicted that are characteristic of hole delocalization within A-stacks. The geometries of A-stacks (A(i); i = 2-8) and G-stacks (GG and GGG) in their neutral and one-electron oxidized states were optimized with the bases in a B-DNA conformation using the M06-2X/6-31G* method. The highest occupied molecular orbital (HOMO) is localized on a single adenine in A-stacks and on a single guanine in GG and GGG stacks located at the 5'-site of the stack. On one-electron oxidation (removal of an electron from the HOMO of the neutral A- and G-stacks) a "hole" is created. Mulliken charge analysis shows that these "holes" are delocalized over two to three adenine bases in the A-stack. The calculated spin density distribution of A(i)(•+) (i = 2-8) also showed delocalization of the hole predominantly on two adenine bases, with some delocalization on a neighboring base. For GG and GGG radical cations, the hole was found to be localized on a single G in the stack. The calculated HFCCs of GG and GGG are in good agreement with the experiment. Further, from the vibrational frequency analysis, it was found that IR spectra of neutral and the corresponding one-electron oxidized adenine stacks are quite different. The IR spectra of A(2)(•+) has intense IR peaks between 900 and 1500 cm(-1) that are not present in the neutral A(2) stack. The presence of A(2)(•+) in the adenine stack has a characteristic intense peak at ~1100 cm(-1). Thus, IR and Raman spectroscopy has potential for monitoring the extent of hole delocalization in A stacks.
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