Effect of boronation on the structure of nucleic acid bases: a quantum-chemical study
The goal of this study is to determine, by means of quantum-chemical computations at the M06-2X/aug-cc-pVDZ level of theory, the effects on the energy order, geometry and molecular electrostatic potential changes of the tautomers of canonical bases of DNA and RNA (A, C, G, T and U) upon the {C=C → B(H<inf>2</inf>)B} substitution, where B(H<inf>2</inf>)B is the central fragment of diborane(6), leading to the boronated bases A<inf>b</inf>, C<inf>b</inf>, G<inf>b</inf>, T<inf>b</inf> and U<inf>b</inf>, respectively.
Authors
- Ibón Alkorta (ORCID: https://orcid.org/0000-0001-6876-6211)
- José Elguero (ORCID: https://orcid.org/0000-0002-9213-6858)
- Maxime Ferrer (ORCID: https://orcid.org/0000-0001-7838-9974)
- Josep M. Oliva (ORCID: https://orcid.org/0000-0001-9108-8615)
Institutions
- Instituto de Química Médica (ES)
- Instituto de Química Orgánica General (ES)
Publication Details
- Journal
- Molecular Physics
- Published
- 2025-11-29
- DOI
- https://doi.org/10.1080/00268976.2025.2593948
- Primary Topic
- DNA and Nucleic Acid Chemistry
- Type
- article
- Field-Weighted Citation Impact
- 0.00