The metal‐mediated hydroxypyridone base pairs containing Ni²⁺, Cu²⁺, Zn²⁺, Pd²⁺, Cd²⁺, Pt²⁺, and Hg²⁺ ions were designed theoretically using by density functional theory (DFT) method in Gaussian 09 program. The calculations which were performed in the gas phase, methanol, water, and formamide were done at B3LYP functional with LANL2DZ and 6–311++G (d, p) basis sets which were used metals and rest atoms, respectively. The Gibbs free energies of the complexes were calculated and their relative stabilities were determined in the mentioned fields. Furthermore, geometric parameters, HOMO, LUMO, energy gap energies of the compounds were computed in all media and effect on these parameters of solvents were determined. Based on these parameters, the relative conductivities of the investigated molecules were predicted. On the other hand, using Atomistix ToolKit (ATK‐VNL) 2016 program, nonequilibrium Green's function (NEGF) calculations based on the combination DFT of the mentioned complexes were carried out. The transport properties of the molecules were found in detailed via NEGF‐DFT method.

中文翻译：

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羟基吡啶酮碱形成的人工金属-DNA碱基对配合物的电子性质

金属介导的羟基吡啶酮碱基对，包含Ni 2 ⁺，Cu 2 ⁺，Zn 2 ⁺，Pd 2 ⁺，Cd 2 ⁺，Pt ²⁺和Hg ²⁺使用高斯09程序中的密度泛函理论（DFT）方法从理论上设计了离子。在气相，甲醇，水和甲酰胺中进行的计算是在B3LYP官能团上使用LANL2DZ和6–311 ++ G（d，p）基集进行的，分别使用金属和其余原子。计算了上述配合物的吉布斯自由能，并确定了它们的相对稳定性。此外，在所有介质中计算了化合物的几何参数，HOMO，LUMO，能隙能，并确定了对溶剂这些参数的影响。基于这些参数，可以预测所研究分子的相对电导率。另一方面，使用Atomistix ToolKit（ATK-VNL）2016程序，非平衡Green' 基于所述复合物的组合DFT进行了S函数（NEGF）计算。通过NEGF-DFT方法详细发现了分子的传输特性。