title: Novel approaches to model-free analysis of lanthanide-induced shifts, targeted to the investigation of contact term behavior.
abstract: Three novel equations were proposed to perform graphical model-free analysis of lanthanide-induced shifts in NMR spectra of axially symmetrical complexes within Bleaney's T(-2) expansion. Application and efficiency of these newly developed approaches were demonstrated on the example of heteroleptic triple-decker crown-phthalocyaninates (Pc)M[(15C5)(4)Pc]M(Pc), where (15C5)--15-crown-5, (Pc(2-))--phthalocyaninato-dianion, M = Nd, Sm, Eu, Tb, Dy, Ho, Er, Tm, Yb and Y as diamagnetic reference. By construction of these equations, the proposed analytical techniques are more sensitive to variations of hyperfine coupling terms throughout lanthanide series, in comparison with previously developed approaches, becoming a valuable tool for the investigation of structural and electronic characteristics of lanthanide complexes.
authors.affiliation: N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, 31, Leninskiy pr., Moscow, Russia.
authors.forename: Alexander G
authors.initials: AG
authors.lastname: Martynov
authors.forename: Yulia G
authors.initials: YG
authors.lastname: Gorbunova
authors.forename: Aslan Yu
authors.initials: AY
authors.lastname: Tsivadze
mesh_terms: D000465:Algorithms; D028581:Lanthanoid Series Elements / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008968:Molecular Conformation
chemical_list: D028581:Lanthanoid Series Elements