Isomerism of the Covalent Anion of the Uracil-Thymine Dimer. Ab Initio Study

Dayle M A Smith, Johan Smets, Ludwik Adamowicz

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Theoretical ab initio calculations have been performed to determine the ability of the uracil-thymine (U-T) dimer to form stable covalent anions. The are two major conclusions of this work (i) Two isomeric structures of the covalent U-T dimer have been found in the calculations. The anion, where the excess electron is located at the uracil molecule, is 1.4 kcal/mol more stable than the form where the excess electron is located at the thymine molecule, (ii) The ring of the molecule where the excess electron is localized in noticeably nonplanar.

Original languageEnglish (US)
Pages (from-to)4309-4312
Number of pages4
JournalJournal of Physical Chemistry A
Volume103
Issue number21
StatePublished - 1999

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Pyrimidine Dimers
uracil
Uracil
thymine
Anions
dimers
anions
Molecules
Electrons
molecules
electrons
Thymine
rings

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Isomerism of the Covalent Anion of the Uracil-Thymine Dimer. Ab Initio Study. / Smith, Dayle M A; Smets, Johan; Adamowicz, Ludwik.

In: Journal of Physical Chemistry A, Vol. 103, No. 21, 1999, p. 4309-4312.

Research output: Contribution to journalArticle

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