Excitation and ionization energies of unnatural nucleic acid bases: a computational approach

The nucleic acid bases in DNA and RNA are the basic units that encode all of genetic information. Researchers have tried to increase the number of possible bases, by adding functional groups as well as synthesizing entirely new molecules that can be stabilized in the helical structure. Most of the c...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2023-08, Vol.142 (8), Article 63
Main Authors: Dey, Mandira, Ghosh, Paulami, Palit, Atreyo, Ghosh, Debashree
Format: Article
Language:English
Subjects:
Atomic/Molecular Structure and Spectra
Chemical synthesis
Chemistry
Chemistry and Materials Science
Functional groups
Inorganic Chemistry
Nucleic acids
Organic Chemistry
Physical Chemistry
Stability
Theoretical and Computational Chemistry
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Summary:The nucleic acid bases in DNA and RNA are the basic units that encode all of genetic information. Researchers have tried to increase the number of possible bases, by adding functional groups as well as synthesizing entirely new molecules that can be stabilized in the helical structure. Most of the conditions of success of these unnatural nucleic acid bases, therefore, rely on ground state stability and as well as biological functionality. However, for its use to encode information safely, one needs to also consider their photo-stability, i.e., stability in the excited states. In this work, we study the excited and ionized states of a few of the unnatural bases to understand their photo-stability.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-023-03009-5