Ayhan Üngördü1, Nurten Tezer2. 1. Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140, Sivas, Turkey. Electronic address: aungordu@cumhuriyet.edu.tr. 2. Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140, Sivas, Turkey.
Abstract
The most stable structures of guanine dimer and metal-mediated guanine base pair complexes were determined both in vacuum and solvent (water). Density functional theory (DFT) method is generally used in the calculations. The calculations of systems containing C, H, N, O is described by 6-311++G(d,p) basis set and LANL2DZ basis set is used for transition metals. Some geometrical parameters, the LUMO, HOMO energy levels and energy gaps of compounds are calculated. Hydrogen bond stabilization energies in dimer and charge transfer in metal complexes are also determined using NBO analysis. The solvent and metal effects on energy gaps of molecules are found. Cu-mediated guanine complex can be preferred for nanotechnological applications due to its good electronic properties.
The most stable structures of guanine dimer and n class="Chemical">metal-mediated guanine base pair complexes were determined both in vacuum and solvent (water). Density functional theory (DFT) method is generally used in the calculations. The calculations of systems containing C, H, N, O is described by 6-311++G(d,p) basis set and LANL2DZ basis set is used for transition metals. Some geometrical parameters, the LUMO, HOMO energy levels and energy gaps of compounds are calculated. Hydrogen bond stabilization energies in dimer and charge transfer in metal complexes are also determined using NBO analysis. The solvent and metal effects on energy gaps of molecules are found. Cu-mediated guanine complex can be preferred for nanotechnological applications due to its good electronic properties.