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DFT study of the interaction of thymine with Cu+ and Zn 2+

Shakorian Fard Jahromi, M ; Sharif University of Technology | 2009

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  1. Type of Document: Article
  2. Publisher: 2009
  3. Abstract:
  4. Interaction of the DNA thymine base with Cu+ and Zn3+ was studied to explore: a) The metal binding energy (MIA) of thymine with Cu+ and Zn2+ and b) The possible correlation between charge transfer and MIAs. The gas-phase Cu+ and Zn2+ affinities of thymine, as well as the Mulliken charges, on the complexed metal cations were both determined at the same computational level, including the density functional level and employing the hybrid B3LYP exchange correlation potential in connection with the 6-311++G (d,p) basis set. All the molecular complexes were obtained by interaction between the most stable tautomer of thymine and two transition mono and divalent (Cu+, Zn2+) metal ions. To probe all possible binding sites, these two cations were placed around the thymine nucleobase and optimized. For both Cu+ and Zn 2+, the complexes of thymine with O4 are the most stable structure. For complexes of thymine with mono cations (Li+, Na+, K+ and Cu+) and dications (Mg2+, Ca 2+ and Zn2+), the results indicate a linear correlation between the transferred charge and metal binding energy. The results also indicate that the amount of charge transfer and bonding strength are the highest for the transion metal ions Cu+ and Zn2+, respectively. © Sharif University of Technology, December 2009
  5. Keywords:
  6. Charge transfer ; Divalent cations ; Metal complexation ; Metal ion affinity ; Thymine ; Basis sets ; Bonding strength ; Computational level ; Density-functional level ; DFT study ; Dications ; Divalent cation ; Exchange-correlation potential ; Gasphase ; Linear correlation ; Metal binding ; Metal cation ; Metal complexation ; Molecular complexes ; Monocations ; Nucleobases ; Stable structures ; Thymine base ; Binding energy ; Binding sites ; Biochemistry ; Calcium ; Ion exchange ; Mass transfer ; Metal ions ; Metals ; Nuclear energy ; Positive ions ; Potential energy ; Trace analysis ; Zinc ; Complexation ; Cation ; Correlation ; Electrical conductivity ; Gas phase reaction ; Heavy metal ; Nucleic acid ; Transition element
  7. Source: Scientia Iranica ; Volume 16, Issue 2 C , 2009 , Pages 75-80 ; 10263098 (ISSN)
  8. URL: http://scientiairanica.sharif.edu/article_3266.html