title: Spectroscopic investigation of the interaction between diperoxovanadate complexes and benzimidazole-like ligands.
abstract: To understand the effects of benzimidazole substitution on reaction equilibrium, the interactions between a series of benzimidazole-like ligands and [OV(O₂)₂(D₂O)]⁻/[OV(O₂)₂(HOD)]⁻ in solution were explored by a combination of multinuclear ((1)H, (13)C, and (51)V) magnetic resonance and variable temperature NMR in 0.15 mol/L NaCl ionic medium for mimicking the physiological condition. Some direct NMR data are reported for the first time. These results show that the relative reactivity among the organic ligands is 2-methyl-1H-benzo[d]imidazole>(1H-benzo[d]imidazol-2-yl)methanol>1-(1H-benzo[d]imidazol-2-yl)ethanol>1H-benzo[d][1,2,3]triazole. Both the steric effect and the electron effect of the 2-position substituted groups in benzimidazole ring affect the reaction equilibrium. The competitive coordination results in the formation of a series of new six-coordinated peroxovanadate species [OV(O₂)₂L]⁻(L=benzimidazole-like ligands). Moreover, the results of density functional calculations provided a reasonable explanation on the relative reactivity of the benzimidazole-like ligands as well as the important role of solvation in these reactions.
authors.affiliation: Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, PR China.
authors.forename: Xianyong
authors.initials: X
authors.lastname: Yu
authors.forename: Fengxian
authors.initials: F
authors.lastname: Yang
authors.forename: Danhong
authors.initials: D
authors.lastname: Ji
authors.forename: Jiming
authors.initials: J
authors.lastname: Zhou
authors.forename: Ronghua
authors.initials: R
authors.lastname: Liu
authors.forename: Guobin
authors.initials: G
authors.lastname: Li
authors.forename: Xiaofang
authors.initials: X
authors.lastname: Li
authors.forename: Jian
authors.initials: J
authors.lastname: Chen
authors.forename: Haowen
authors.initials: H
authors.lastname: Huang
authors.forename: Pinggui
authors.initials: P
authors.lastname: Yi
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D007004:Hypoglycemic Agents / Q000737:chemistry; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D012996:Solutions; D013329:Structure-Activity Relationship; D014638:Vanadates / Q000737:chemistry*
chemical_list: D001562:Benzimidazoles; D007004:Hypoglycemic Agents; D008024:Ligands; D012996:Solutions; C069276:peroxovanadate; D014638:Vanadates