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A theoretical study of 5-halouracils: electron affinities, ionization potentials and dissociation of the related anions
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Biochemistry.
2001 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 343, no 1-2, 151-158 p.Article in journal (Refereed) Published
Abstract [en]

The gas phase and solution electron affinities and ionization potentials of uracil, thymine and a series of 5-halouracils (5XU, X = F, Cl, Br) are investigated with B3LYP. Halogen substitution has a smaller effect on the IP than the EA of U. The EAs are c

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2001. Vol. 343, no 1-2, 151-158 p.
Keyword [en]
POLARIZABLE CONTINUUM MODEL; DNA; THYMINE; BASES; ENERGIES; URACIL; RNA
Identifiers
URN: urn:nbn:se:uu:diva-38044OAI: oai:DiVA.org:uu-38044DiVA: diva2:65943
Note
Addresses: Boyd RJ, Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada. Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada. Univ Uppsala, Dept Biochem, S-75123 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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