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Magnetic interactions in dehydrogenated Guanine-Cytosine base pair
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
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
Abstract [en]

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.
Keyword [en]
density-functional theory, low-energy electrons, dna-strand breaks, transition-metal dimers, pyrimidine nucleotides, oxidative damage, radical cations, bond breaking, systems, affinities
Identifiers
URN: urn:nbn:se:kth:diva-17954DOI: 10.1016/j.cplett.2008.09.069ISI: 000260757900026Scopus ID: 2-s2.0-55549148719OAI: oai:DiVA.org:kth-17954DiVA: diva2:335999
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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