The Spectroscopic and Conductive Properties of Ru(II) Complexes with Potential Anticancer Properties

Abstract

Different density functional methods (DFT) have been used to optimize and study the chemistry of five potential anticancer complexes in terms of their electronic, conductive, and spectroscopic properties. Many of the computed properties in addition to the IR and QTAIM analysis of the NMR are dipole moment vector ( ), linear polarizability tensor ( ), first hyperpolarizability tensors ( ), polarizability exaltation index (Γ), and chemical hardness ( ) of the complexes. Stable low energy geometries are obtained using basis set with effective core potential (ECP) approximation but, in the computation of atomic or molecular properties, the metal Ru atom is better treated with higher all electron basis set like DGDZVP. The spectroscopic features like the IR of the metal-ligand bonds and the isotropic NMR shielding tensor of the coordinated atoms are significantly influenced by the chemical environment of the participating atoms. The carboxylic and pyrazole units are found to significantly enhance the polarizabilities and hyperpolarizabilities of the complexes while the chloride only improves the polarity of the complexes. Fermi contacts (FC) have the highest effect followed by the PSO among all the four Ramsey terms which defined the total spin-spin coupling constant J (HZ) of these complexes.

Ruthenium (II) complexes bearing N‐heterocyclic carbene‐based C^N donor sets in dye‐sensitized solar cells

“…A relative weakening of the Ru N Py bond, aligned trans to the NHC ligand, could be reasoned for the higher Ru C NHC bond vibrational frequencies of [7] and [8]. [14] A relatively strong Ru C NHC σ-bond interaction in [7] and [8] deduced from the extended transition state-natural orbitals for chemical valence (ETS-NOCV) calculations also corroborates these infrared stretching frequencies (vide infra).…”

Structure-Property Relationships for a Series of Ruthenium(II) Polypyridyl Complexes Elucidated through Raman Spectroscopy

“…e normalised absorption and emission spectra of [Ru(phen) 2 L] 2+ in acetonitrile can be seen in Figures 2(a) and 2(b), respectively. e principle absorption of ruthenium complexes is made up of two main features at ∼300 nm and at ∼460 nm corresponding to the ligand centred (LC) and a metal to ligand charge transfer (MLCT) absorption, respectively [21][22][23]. It can be seen as expected that there is a gradual systematic bathochromic shift of the important MLCT transition as the electron affinity of the functional group located on the polypyridyl ligand is increased.…”