Ionization Potentials of Nucleic Acid Intercalators
SATISH Desale, YOGESH S. Sonawane, SUNIL R. Patil, SNEHAL Sharma, GODAWARI Hedaoo and NIRAJ Sinha
download PDFAbstract. Nucleic acid based electronic devices have attracted particular interest over the past two decades due to its ability of long-range charge transport and self-assembly. The π-π interactions of the stacked bases are believed to be responsible for the long-range charge transport. The insertion of intercalators could alter electronic structure of the host nucleic acids which may influence the charge transport through the nucleic acid. The influence of intercalators on charge transport through the host nucleic acids largely depends on ionization potentials of the intercalators. Therefore, in this work we intend to determine vertical and adiabatic ionization potentials of the nucleic acid intercalators by using density functional theory calculations using Gaussian 16 package. We also explore the role of solvent and discuss the significance of ionization potential values in comparison with the ionization potential values of nucleic acid bases. Ionization Potential values of these intercalators range from 7.67 eV to 11.12 eV and 4.5 eV to 6.46 eV in vacuum and aqueous medium, respectively. Daunomycin is found to have lowest ionization potential value in vacuum as well as in aqueous medium. On the other hand, Proflavine (Anthraquinone) has highest ionization potential value in vacuum (aqueous medium). Non-planar intercalators exhibit distinct vertical and adiabatic ionization potential values and decrease drastically upon solvation.
Keywords
Nucleic Acid, Intercalator, Ionization Potentials, Density Functional Theory
Published online 3/25/2022, 5 pages
Copyright © 2022 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: SATISH Desale, YOGESH S. Sonawane, SUNIL R. Patil, SNEHAL Sharma, GODAWARI Hedaoo and NIRAJ Sinha, Ionization Potentials of Nucleic Acid Intercalators, Materials Research Proceedings, Vol. 22, pp 89-93, 2022
DOI: https://doi.org/10.21741/9781644901878-12
The article was published as article 12 of the book Functional Materials and Applied Physics
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
References
[1] Liedl, T., Sobey, T.L., and Simmel, F.C., DNA-based nanodevices, Nano Today, 2 (2) (2007)., 36–41. https://doi.org/10.1016/S1748-0132(07)70057-9
[2] Porath, D., Lapidot, N., and Gomez-Herrero, J., Charge Transport in DNA-based Devices, in Introducing Molecular Electronics (eds.Cuniberti, G., Richter, K., and Fagas, G.), Springer Berlin Heidelberg, Berlin, Heidelberg, (2005) pp. 411–444. https://doi.org/10.1007/3-540-31514-4_16
[3] Artés, J.M., Li, Y., Qi, J., Anantram, M.P., and Hihath, J., Conformational gating of DNA conductance. Nature Communications, 6 (2015), pp 8870. https://doi.org/10.1038/ncomms9870
[4] Li, Y., Artés, J.M., and Hihath, J., Long-Range Charge Transport in Adenine-Stacked RNA:DNA Hybrids. Small, 12 (4) (2016), pp432–437. https://doi.org/10.1002/smll.201502399
[5] Qi, J., Rabbani, M.G., Edirisinghe, S., and Anantram, M.P., Transport of charge in DNA heterostructures. 2011 11th IEEE International Conference on Nanotechnology, (2011) pp487–491. https://doi.org/10.1109/NANO.2011.6144620
[6] Patil, S.R., Chawda, V., Qi, J., Anantram, M.P., and Sinha, N., Charge transport through DNA based electronic barriers. AIP Conferene Proceedings, 1953 (1), (2018) pp140148. https://doi.org/10.1063/1.5033323
[7] Wang, H., Cheatham, T.E., Gannett, P.M., and Lewis, J.P., Differential electronic states observed during A–B DNA duplex conformational transitions. Soft Matter, 5 (3), (2009) 685–690. https://doi.org/10.1039/B800462E
[8] Wilhelm, M., Mukherjee, A., Bouvier, B., Zakrzewska, K., Hynes, J.T., and Lavery, R., Multistep Drug Intercalation: Molecular Dynamics and Free Energy Studies of the Binding of Daunomycin to DNA. Journal of American Chemical Society, 134 (20), (2012) pp8588–8596. https://doi.org/10.1021/ja301649k
[9] Wang, X., Gao, L., Liang, B., Li, X., and Guo, X., Revealing the direct effect of individual intercalations on DNA conductance toward single-molecule electrical biodetection. Journal of Materials Chemistry B, 3 (26), (2015) pp5150–5154. https://doi.org/10.1039/C5TB00666J
[10] Rappé, A.K., Casewit, C.J., Colwell, K.S., Goddard III, W.A., and Skiff, W.M., UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. Journal of American Chemical Society, 114 (25), (1992) pp10024–10035. https://doi.org/10.1021/ja00051a040
[11] https://www.chemeo.com/cid/45-405-2/9%2C10-Anthraquinone#ref-nist-webboo.k.
[12] Roca-Sanjuán, D., Rubio, M., Merchán, M., and Serrano-Andrés, L., Ab initio determination of the ionization potentials of DNA and RNA nucleobases. Journal of Chemical Physics, 125 (8), (2006) pp 84302. https://doi.org/10.1063/1.2336217
