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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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