On the Bonding of First-Row Transition Metal Cations to Guanine and Adenine Nucleobases
| Autor: | Mariona Sodupe, Marc Noguera, Erika Constantino, Vicenç Branchadell, R. Rios-Font, Luis Rodríguez-Santiago |
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| Rok vydání: | 2007 |
| Předmět: |
Models
Molecular Guanine Static Electricity Binding energy Molecular Conformation Electrons Mass Spectrometry Nucleobase Metal chemistry.chemical_compound symbols.namesake Pauli exclusion principle Transition metal Computational chemistry Cations Physical and Theoretical Chemistry Ions Chemistry Physical Chemistry Adenine Models Theoretical Crystallography Models Chemical Metals visual_art symbols visual_art.visual_art_medium Density functional theory Electronics Ground state Copper |
| Zdroj: | The Journal of Physical Chemistry A. 111:9823-9829 |
| ISSN: | 1520-5215 1089-5639 |
| Popis: | The binding of first-row transition metal monocations (Sc+-Cu+) to N7 of guanine and N7 or N3 of adenine nucleobases has been analyzed using the hybrid B3LYP density functional theory (DFT) method. The nature of the bonding is mainly electrostatic, the electronic ground state being mainly determined by metal-ligand repulsion. M+-guanine binding energies are 18-27 kcal/mol larger than those of M+-adenine, the difference decreasing along the row. Decomposition analysis shows that differences between guanine and adenine mainly arise from Pauli repulsion and the deformation terms, which are larger for adenine. Metal cation affinity values at this level of calculation are in very good agreement with experimental data obtained by Rodgers et al. (J. Am. Chem. Soc. 2002, 124, 2678) for adenine nucleobases. |
| Databáze: | OpenAIRE |
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