Structural, electronic, vibrational and NMR spectral analyses of [Ru(OAc)(2cqn)2NO] (H2cqn = 2-chloro-8-quinolinol) isomers

Abstract Geometries of three [Ru(OAc)(2cqn) 2 NO] (H2cqn = 2-chloro-8-quinolinol) isomers were fully optimized with density functional theory (DFT), and compared with their crystal structures. Their electronic spectra, infrared and NMR spectra were also calculated at the B3LYP level with Lanl2dz and 6-311G(d,p) as the basis set. And good agreement had been achieved between experimental and theoretical values of structural parameter, UV–vis absorption and scaled vibration frequency. With the gauge independent atomic orbital (GIAO) method, chemical shifts in 1 H and 13 C NMR of these isomers were also calculated, which could reasonably match with the experimental data. The calculated frontier molecular orbitals suggested that the electronic transition from a ligand-based orbital to an antibonding overlap of the Ru( d ) and π ∗ NO( p ) control the photo-induced reactivity of [Ru(OAc)(2cqn) 2 NO] complexes.