Abstract:We have carried out molecular-orbital calculations of the four bases of DNA, adenine (A), thymine (T), guanine (G), and cytosine (C), and the dimer dApA formed from a deoxyadenosine by using a phosphate and terminating at the sites of 5 0 and 3 0 . The calculated results for A, T, G, and C are compared with the UPS spectra obtained by using a He II lamp with irradiation at 40.8 eV, and the experimental spectra are found to be generally reproduced by the calculations. We have also examined the alignment of 1.5-… Show more
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