Magnetic interactions in dehydrogenated Guanine-Cytosine base pair
2008 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 465, no 4-6, 285-289 p.Article in journal (Refereed) Published
Spin flip broken symmetry density functional theory is employed to determine the magnetic interactions in dehydrogenated Guanine-Cytosine (G-C) base pair. An antiferromagnetic (AFM) interaction between the electronic spins is suggested which gradually decreases at larger separation distances between the DNA bases. Beyond a certain separation distance, this AFM interaction becomes very weak and saturation in the values of magnetic coupling constant, J is observed. The variation in J values is in very good agreement with r (6) potential curve and also with the singlet-triplet energy gap. The overall investigation emphasizes the importance of H-bonding in determining the magnetic interactions in G-C diradicals.
Place, publisher, year, edition, pages
2008. Vol. 465, no 4-6, 285-289 p.
density-functional theory, low-energy electrons, dna-strand breaks, transition-metal dimers, pyrimidine nucleotides, oxidative damage, radical cations, bond breaking, systems, affinities
IdentifiersURN: urn:nbn:se:kth:diva-17954DOI: 10.1016/j.cplett.2008.09.069ISI: 000260757900026ScopusID: 2-s2.0-55549148719OAI: oai:DiVA.org:kth-17954DiVA: diva2:335999
QC 201005252010-08-052010-08-05Bibliographically approved