Reaction of FeCl₂·4H₂O, NaN₃ and N,N′-bis(2-hydroxyethyl)-ethylenediamine (heenH₂) in a CH₃CN/CH₂Cl₂ solution resulted in a dinuclear complex, [Fe₂^III(heen)₂(N₃)₂] (1). Structural analysis indicates that 1 is a centrosymmetric molecule, and two Fe(III) are bridged by two heen²⁻ ligands. The theoretical study of 1 was carried out to assess the structural properties of the complex and the non-covalent interactions, and the data indicate the much agreement between the experimental and the theoretical results. The triplet state in the electronic system was verified by the comparison of electronic energies gained at the density functional theory level. To get an insight of the possible employment of the present complex in biology, molecular docking was performed, and various conformations of 1 bound with DNA were analyzed in terms of energy, hydrogen-bonding and hydrophobic interaction. The docking study demonstrates that complex binds proficiently with the DNA receptor (in the minor groove) and describes free energy of binding values of − 256.02 kcal mol⁻¹, and hydrogen bonds, as calculated by Hirshfeld analysis, are responsible for promoting binding with DNA. The energetically most favorable conformation of the docked pose showed that complex comes close toward the gap between DNA minor groove by the use of nitrogen of azide and deprotonated oxygen attached to the aliphatic chain of ligand (heenH₂). Theoretically, the possible aspects of the Fe(III) complex in structural chemistry and biology in future endeavors have been explored.

FeCl ₂ ·4H ₂ O，NaN ₃和N，N'-双（2-羟乙基）-乙二胺（heenH ₂）在CH ₃ CN / CH ₂ Cl ₂溶液中的反应生成双核络合物[Fe ₂ ^III（he）₂（N ₃）₂ ]（1）。结构分析表明1是一个中心对称分子，两个Fe（III）被两个heen ^2-配体桥接。1的理论研究进行了评估复合物和非共价相互作用的结构性质，数据表明实验结果和理论结果之间有很大的一致性。通过比较在密度泛函理论水平上获得的电子能量，验证了电子系统中的三重态。为了深入了解本复合物在生物学中的可能用途，进行了分子对接，并从能量，氢键和疏水相互作用方面分析了与DNA结合的1的各种构象。对接研究表明，复合物与DNA受体充分结合（在小沟中），并描述了结合能的自由能-256.02 kcal mol ^-1由Hirshfeld分析计算得出的氢键负责促进与DNA的结合。对接姿势的能量上最有利的构象表明，通过使用叠氮化物氮和连接到配体脂族链（heenH ₂）的去质子化的氧，复合物接近DNA小沟之间的间隙。从理论上讲，在未来的研究中已经探索了结构化学和生物学中Fe（III）配合物的可能方面。