An ab initio MO study on the thymine dimer and its radical cation

Misako Aida, Motohisa Kaneko, Michel Dupuis

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Ab initio SCF calculations with the 6-31G basis set for the thymine dimer (cys-syn form) and the thymine dimer radical cation are reported. The fusion of the thymine bases at the C5 and C6 positions involves the formation of a cyclobutane ring with puckering. The puckering causes a notable difference in the electronic structures of the two bases of the thymine dimer. The density of the HOMO orbital of the thymine dimer is localized on the O2, N1, and C6 atoms of both thymine rings, with the higher density on one of the rings. The HOMO orbital has a bonding character on the C6-C6 bond. In the thymine dimer radical cation, the unpaired electron is localized mainly on the lengthened C6-C6 bond with the higher density on one of the C6 atoms and to a lesser extent on the N1 atoms of both rings.

Original languageEnglish
Pages (from-to)949-957
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume57
Issue number5
Publication statusPublished - Mar 5 1996

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Pyrimidine Dimers
thymine
Cations
dimers
cations
Thymine
Atoms
rings
Cyclobutanes
atoms
cyclobutane
orbitals
Electronic structure
Fusion reactions
self consistent fields
Electrons
fusion
electronic structure
causes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

An ab initio MO study on the thymine dimer and its radical cation. / Aida, Misako; Kaneko, Motohisa; Dupuis, Michel.

In: International Journal of Quantum Chemistry, Vol. 57, No. 5, 05.03.1996, p. 949-957.

Research output: Contribution to journalArticle

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