Ionization Potentials of Nucleic Acid Intercalators
نویسندگان
چکیده
Abstract. 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 stacked bases are believed be responsible for transport. insertion intercalators could alter structure host nucleic acids which may influence through acid. on largely depends ionization potentials intercalators. Therefore, in this work we intend determine vertical adiabatic by using density functional theory calculations Gaussian 16 package. We also explore role solvent discuss significance potential values comparison with bases. Ionization Potential these range from 7.67 eV 11.12 4.5 6.46 vacuum aqueous medium, respectively. Daunomycin is found lowest value as well medium. On other hand, Proflavine (Anthraquinone) has highest (aqueous medium). Non-planar exhibit distinct decrease drastically upon solvation.
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ژورنال
عنوان ژورنال: Materials research proceedings
سال: 2022
ISSN: ['2474-3941', '2474-395X']
DOI: https://doi.org/10.21741/9781644901878-12