title: Spectroscopic and theoretical study on the interaction between diperoxovanadate complexes and glycyl-histidine.
abstract: The interaction between diperoxovanadate complexes (K₃)[VO(O₂)₂(C₂O₄)]·H₂O and [VO(O₂)₂(D₂O)](-)/[VO(O₂)₂(HOD)](-)) and glycyl-histidine (abbr. GlyHis) in solution was studied by 1D NMR including variable-temperature NMR, 2D diffusion ordered spectroscopy (DOSY), HMQC and density functional theory (DFT) calculations. The results indicate that a pair of [VO(O₂)₂(GlyHis)](-) isomers is formed. The vanadium in the new species is coordinated by either the ɛ-N or δ-N in the imidazole ring. The relative ratio of the isomers was affected by temperature. Theoretical calculation results provide a reasonable explanation on the relative coordination capability of different nitrogen sites. Solvation effect is shown to be important for the reactivity of the interaction system.
authors.affiliation: Department of Physics, Fujian Key Laboratory of Plasma and Magnetic Resonance, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Zhang
authors.forename: Xianyong
authors.initials: X
authors.lastname: Yu
authors.forename: Birong
authors.initials: B
authors.lastname: Zeng
authors.forename: Shuhui
authors.initials: S
authors.lastname: Cai
authors.forename: Zhong
authors.initials: Z
authors.lastname: Chen
mesh_terms: D004151:Dipeptides / Q000737:chemistry*; D005998:Glycine; D006639:Histidine; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D010545:Peroxides / Q000737:chemistry*; D012997:Solvents; D013696:Temperature; D014638:Vanadates / Q000737:chemistry*
chemical_list: D004151:Dipeptides; D010545:Peroxides; D012997:Solvents; C091767:diperoxovanadate; D014638:Vanadates; D006639:Histidine; D005998:Glycine