DFT Study of the CNS Ligand Effect on the Geometry, Spin-State, and Absorption Spectrum in Ruthenium, Iron, and Cobalt Quaterpyridine Complexes.

ABSTRACT: Geometry parameters, total energy of the system in different spin states, harmonic vibrational frequencies, and absorption spectra were computed for a range of mononuclear quaterpyridine Ru(II), Fe(III/II), and Co(III/II) complexes with two axial ambidentate CNS ligands by using density functional theory (DFT) and time-dependent DFT calculations. Both structural and electronic properties were found to be correlating with the type of the binding atom in the CNS ligand (isomerization differs by 4-13 kcal·mol^-1). The N-bonding of CNS ligands is energetically favored. It was also found that the low spin (LS) state is the ground state for both Ru(II) and Co(III) complexes regardless of the CNS arrangement. The other complexes are the high-spin (HS) ground-state ones with the only exc

SUBMITTER: Tsaturyan AA 

PROVIDER: S-EPMC6647971 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature