title: Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes.
abstract: The mechanism of activation of metal-based anticancer agents was reported to be through hydrolysis. In this study, computational method was used to gain insight to the correlation between the chemistry of the hydrolysis and the anticancer activities of selected Ru(II)-based complexes. Interestingly, we observed that the mechanism of activation by hydrolysis and their consequential anticancer activities is associated with favourable thermodynamic changes, higher hyperpolarizability (β), lower band-gap and higher first-order net current. The Fermi contact (FC) and spin dipole (SD) are found to be the two most significant Ramsey terms that determine the spin-spin couplings (J(HZ)) of most of the existing bonds in the complexes. Many of the computed properties give insights into the change in the chemistry of the complexes due to hydrolysis. Besides strong correlations of the computed properties to the anticancer activities of the complexes, using the quantum theory of atoms in a molecule (QTAIM) to analyse the spectroscopic properties shows a stronger correlation between the spectroscopic properties of Ru atom to the reported anticancer activities than the sum over of the spectroscopic properties of all atoms in the complexes.
authors.affiliation: Department of Chemistry, University of Fort Hare, Private Bag X1314, Alice 5700, South Africa.
authors.forename: Adebayo A
authors.initials: AA
authors.lastname: Adeniyi
authors.forename: Peter A
authors.initials: PA
authors.lastname: Ajibade
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D056831:Coordination Complexes / Q000737:chemistry* / Q000494:pharmacology*; D004553:Electric Conductivity; D004583:Electrons; D006868:Hydrolysis; D060328:Magnetic Phenomena; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012428:Ruthenium / Q000494:pharmacology*; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000970:Antineoplastic Agents; D056831:Coordination Complexes; D012428:Ruthenium
keywords: Anticancer; Hyperpolarizabilities; Magnetizability; Non-linear optical properties; Ru(II); Spectroscopic properties