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Ab initio determination of the electron affinities of DNA and RNA nucleobases
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Image of FIG. 1.
FIG. 1.

DNA and RNA nucleobase structures and labeling with their conventional name and, within parentheses, the IUPAC name and the abbreviation.

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FIG. 2.

EA diagram. Definitions of the theoretical magnitudes related to EA are graphically shown through the electronic, vibrational, and rotational potential energy levels. Those magnitudes are (vertical electronic EA, from the neutral ground-state minimum), (adiabatic electronic EA, from minimum to minimum), and (AEA including the zero-point vibrational corrections of the minima).

Image of FIG. 3.
FIG. 3.

Front and side views of the optimized geometries of the nucleobase anion systems at the CASSCF/ANO-L level of theory and their major structural changes, that is, bond length (in Å) and bond and dihedral angle (in degrees) differences, with respect to the geometry of the neutral DNA and RNA NABs optimized at the same level.

Image of FIG. 4.
FIG. 4.

SONOs of nucleobase anions obtained at the CASSCF/ANO-L level of theory.


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Table I.

Structural differences of the nucleobase anion and neutral systems optimized at the MP2/aug-cc-pVDZ, CCSD/aug-cc-pVDZ, and CASSCF/ANO-L levels of theory. The values listed concern the largest difference for the corresponding geometrical parameter and system. Bond lengths are in angstroms and bond and dihedral angles in degrees.

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Table II.

Low-lying vertical VB AEs (eV) of DNA and RNA nucleobases obtained by different experimental and theoretical methods.

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Table III.

Theoretical lowest-lying adiabatic VB AEs (eV) of DNA and RNA nucleobases.

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Table IV.

Zero-point vibrational energy corrections (eV) of DNA and RNA neutral and anion nucleobases calculated at different levels of theory within the harmonic approach.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio determination of the electron affinities of DNA and RNA nucleobases