On the unusual stability of valence anions of thymine based on very rare tautomers: A computational study

Article Abstract:

Anionic states of thymine were characterized using various electronic structure methods followed by extrapolations to complete basis set limits. It was found that the most stable anion in the gas phase is related to an imino-oxo tautomer in which the N1H proton is transferred to the C5 atom and this valence anion is characterized by an electron vertical detachment energy (VDE) of 1251 meV and it is adiabatically stable.

Protons, Tautomers

---

Homopairing possibilities of the DNA base thymine and the RNA base uracil: An ab initio density functional theory study

Article Abstract:

All the different planar pairs of the nucleic acid bases thymine and uracil is presented using an ab initio process based on density functional theory (DFT). The results of the data of all planar thymine and uracil homopairs can be used to prepare the thymine and uracil superstructures that can be observed on different surfaces.

RNA, Density functionals, Density functional theory

---

Modeling of hydrogen bonds in monohydrated 2,4-dithiothymine: An ab initio and AIM study

Article Abstract:

The atoms-in-molecules (AIM) theory is used to study the types of hydrogen bonds formed in various tautomers of monohydrated 2,4-dithiothymine. The NMR chemical shielding method shows that the formation of hydrogen bonds highly influences the (super 1)H chemical shifts.

Usage, Nuclear magnetic resonance spectroscopy, Hydrogen bonding, Hydrogen bonds

Similar abstracts:

• Abstracts: Reactions of hydrazoic acid on TiO(sub 2) nanoparticles: An experimental and computational study. Adsorption and reaction of C2N2 on Si(100)-2 x 1: A computational study with single-and double-dimer cluster models
• Abstracts: Photophysical property and photostability of J-aggregate thin films of thiacyanine dyes prepared by the spin-coating method
• Abstracts: Atomic and electronic structures of fluorinated BN nanotubes: Computational study. Origin of the pK(sub a) perturbation of N-terminal cysteine in alpha- and 3(sub 10)-helices: A computational DFT study
• Abstracts: From subtle to substantial: Role of metal ions on pi-pi interactions. Reply to "comment on 'from subtle to substantial: Role of metal ions on pi-pi interactions'"
• Abstracts: Polymer-in-salt electrolytes based on acrylonitrile/butyl acrylate copolymers and lithium salts. Influence of copolymer configuration on the phase behavior of ternary blends

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.