Üngördü Ayhan, Tezer Nurten
Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140, Sivas, Turkey.
Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140, Sivas, Turkey.
J Mol Graph Model. 2017 Jun;74:265-272. doi: 10.1016/j.jmgm.2017.04.015. Epub 2017 Apr 19.
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.
在真空和溶剂（水）中均确定了鸟嘌呤二聚体和金属介导的鸟嘌呤碱基对复合物的最稳定结构。计算中一般采用密度泛函理论（DFT）方法。含C、H、N、O体系的计算采用6-311++G(d,p)基组，过渡金属采用LANL2DZ基组。计算了化合物的一些几何参数、最低未占分子轨道（LUMO）、最高已占分子轨道（HOMO）能级和能隙。还使用自然键轨道（NBO）分析确定了二聚体中的氢键稳定能和金属配合物中的电荷转移。发现了溶剂和金属对分子能隙的影响。由于其良好的电子性质，铜介导的鸟嘌呤配合物在纳米技术应用中可能更受青睐。
