Theoretical study of adsorption of adenine and thymine bases on HgY and AgY zeolites

Nowadays, the stability of metal-mediated DNA base pairs and their ability to control the incorporation or removal of metals into pairs of DNA bases is an important contribution to the creation of metallo-DNA sensors and DNA computer keys. In this thesis, considering zeolite Y cluster models with two different aluminum positions structures, energetics and spectroscopic properties of HgY and AgY zeolites with Hg2+ and Ag+ metals were calculated using the DFT method at the level of M06L-LANL2DZ. Hg2+ and Ag+ model binary base complex zeolites are preffered Adenine to Timine. As the number of bases coordinated to metal ions increases, the HOMO-LUMO band gap decreases about 1 eV. A-T coordinations of KM2 which contains both metal ions have the largest HOMO-LUMO band widths. KM2-Ag-T-T complex has the lowest degree of hardness. Computational UV-Vis adsorption results show that; for both metal ions, increasing the number of coordination of bases to model zeolite clusters causes absorptions at longer wave lengths. (eg. KM1-Hg-A-T; 248 nm, KM1-Ag-A-T; 574 nm) Keywords: Zeolite Y, DNA base pairs, DFT, Hg2+, Ag+