title: 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)2NO] (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)2NO] complexes.
authors: State Key Lab of Quantum Optics and Quantum Optics Devices, Institute of Opto-Electronics, Shanxi University, Taiyuan 030006, China; Institute of Basic Medicine, Shanxi Medicial University, Taiyuan 030012, China.
authors: Jianru
authors: J
authors: Wang
authors: College of Physics & Electronics Engineering, Shanxi University, Taiyuan 030006, China.
authors: Yan
authors: Y
authors: Zhao
authors: College of Physics & Electronics Engineering, Shanxi University, Taiyuan 030006, China.
authors: Xiaowei
authors: X
authors: Jin
authors: College of Physics & Electronics Engineering, Shanxi University, Taiyuan 030006, China.
authors: Li
authors: L
authors: Yang
authors: State Key Lab of Quantum Optics and Quantum Optics Devices, Institute of Opto-Electronics, Shanxi University, Taiyuan 030006, China; College of Physics & Electronics Engineering, Shanxi University, Taiyuan 030006, China. Electronic address: wanghf@sxu.edu.cn.
authors: Hongfei
authors: H
authors: Wang
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009589:Nitrogen Oxides / Q000737:chemistry*; D015125:Oxyquinoline / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D056831:Coordination Complexes; D009589:Nitrogen Oxides; D015125:Oxyquinoline; D012428:Ruthenium
keywords: Density functional theory; Isomer; Molecular orbital; Nitrosylruthenium complex; Spectroscopy