The Intramolecular Spin-Spin Interactions in Ruthenium Complexes of Pyrazole Derivatives

作     者：Peter A.Ajibade 

作者机构：Department of ChemistryUniversity of Fort Hare 

出 版 物：《光谱学与光谱分析》 (Spectroscopy and Spectral Analysis)

年 卷 期：2016年第36卷第11期

页      面：3737-3745页

核心收录：

学科分类：07[理学] 0804[工学-仪器科学与技术] 070302[理学-分析化学] 0703[理学-化学] 0702[理学-物理学] 

基　　金：financial support of Govan Mbeki Research and Development Centre University of Fort Hare South Africa 

主　　题：NMR DFT method Spin-spin coupling Interatomic distance Shielding tensors 

摘      要：The spin-spin coupling can provide useful information for analysing the structure of a system and the extent of non-covalent bonds *** this study,we present the isotropic NMR properties and spinspin coupling involving ruthenium-ligand(Ru-L)bonds and other spin-spin interactions obtained from DFT *** proton shift which in close proximity with the Ru and Cl(or O)atoms are characterised with lower and higher chemical shift *** Ru-Cl bond has longer bond length than all other Ru-L bonds,yet its spin-spin coupling is higher than others because of a very high contribution of PSO which is far higher than the contribution from FC *** all other Ru-L bonds,FC is the most significant Ramsey terms that define their spin-spin *** the isotropic and anisotropic shielding of the Hz of the pyrazole is lower than Hc of the cymene and the spin-spin coupling 3J(Hz…Hz)of the pyrazole are less than half of the 3J(Hc…Hc)of the cymene unit in the *** is a little increase in both the 3J(Hc…Hc)and 3J(Hz…Hz)spin-spin coupling in the hydrolysed complexes compare to the non-hydrolysed *** isotropic and anisotropic shielding tensor of Ru atoms increases in magnitude as the complexes get hydrolysed that could be ascribed to a more deshielding chemical environments.