QUANTUM-MECHANICAL STUDY OF NUCLEIC ACID BASE CATIONS
Keywords:
cationAbstract
With the aim to study spectroscopic properties of nucleic acid base cations electronic-excited states (EES) energy calculations of four guanine cations, three adenine cations and its dications were performed by using of two versions of CNDO/S method. Results of these calculations were compared with experimental ones for cation forms of such bases to be studied formerly. This comparison shows enough good agreement between experimental EES energies and calculated ones. The calculations predict positions of the first UV absorption bands for adenine, guanine and cytosine cation forms which experimental results are absent till present time. These calculations, in particular, predict a blue shift of cytosine 07H cation UV absorption spectrum relatively neutral form spectrum. A red shift of N3H-, 01 OH- and N7H enol guanine cations, adenine N3H and N7H cations UV absorption spectrum is predicted, also.
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