Adeniyi Adebayo A, Ajibade Peter A
a Department of Chemistry , University of Fort Hare , Private Bag X1314, Alice 5700 , South Africa .
J Biomol Struct Dyn. 2014;32(9):1351-65. doi: 10.1080/07391102.2013.819299. Epub 2013 Aug 1.
The computational properties of the η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes and their respective hydrated complexes are computed using DFT method and the quantum theory of atoms in a molecule (QTAIM) analysis. The interatomic properties that are crucial in understanding the noncovalent interactions and the stability of these complexes are considered. We observed that high polarization, charge transfer (CT) and strong networks of intramolecular hydrogen bond (HB) interactions significant influenced the stability of these complexes. The trifluorotoluene and the hydrated models are characterized with higher CT, polarizability, synergistic effect of ligand fragments, stronger and higher HB interactions that support their reported experimental anticancer activities and the mechanism of their activation by hydrolysis. The complexes are predominantly characterized with metal to ligand CT.
使用密度泛函理论（DFT）方法和分子中的原子量子理论（QTAIM）分析，计算了η6 - 甲苯和η6 - 三氟甲苯半夹心钌（II）抗癌配合物及其各自的水合配合物的计算性质。考虑了对于理解这些配合物的非共价相互作用和稳定性至关重要的原子间性质。我们观察到高极化、电荷转移（CT）以及分子内氢键（HB）相互作用的强网络显著影响了这些配合物的稳定性。三氟甲苯和水合模型的特征在于更高的CT、极化率、配体片段的协同效应、更强且更多的HB相互作用，这些都支持了它们已报道的实验抗癌活性以及它们通过水解活化的机制。这些配合物主要以金属到配体的CT为特征。
