A TDDFT study of the excited states of DNA bases and their assemblies

Article Abstract:

The study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory is described. The spectra for the isolated bases are compared and used to assess the accuracy of the method and the quality of the exchange correlation functional and this approach turns out to be a reliable tool to describe the response of the nucleobases.

Usage, Density functionals, Density functional theory, Excited state chemistry

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Complexes of DNA bases and Watson-Crick base pairs with small neutral gold clusters

Article Abstract:

The interaction of the DNA bases and base pairs with small neutral gold clusters through a variety of aspects, including the geometrical, spectroscopic and energetic ones is described. The empirical trends in terms of the proton affinities and deprotonation energies of the proton acceptor and proton donor groups involved in the conventional interbase H-bonds are proposed.

Analysis, Spectrum analysis, Spectroscopy, Hydrogen bonding, Hydrogen bonds

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Ab initio study of naphtho-homologated DNA bases

Article Abstract:

The structure, tautomeric preferences, base-pairing ability, stacking interactions and HOMO-LUMO gaps of the naphtho-homologated DNA bases are studied using theoretical techniques. The bases have structures similar to the benzo-fused predecessors and show a tautomeric preference to naphtho-thymine and naphtho-adenine resulting in formation of hydrogen-bonded dimers.

Thymine, Structure, Tautomers

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