title: Structure and dynamics of P,N-containing heterocycles and their metal complexes in solution.
abstract: Conformations and dynamics of 1,5-diaza-3,7-diphosphacyclooctane (1) with chiral l-menthyl substituents on the phosphorus atoms and several metal complexes thereof were investigated by a variety of DNMR methods. In solution 1 adopts a C(2) symmetrical "crown"-like conformation (CW) and the conformational preference and dynamics of the complexes depend on the type of metal: for the Cu complex the CW form is preferred, whereas the Pd, Pt, or Mo complexes exist in an equilibrium of two "chair-boat"-like conformations (CB/CB*). The barriers of interconversion between these two conformations for the Pd and Pt complexes are about 2 times higher than for the Mo complex. Quantum chemical calculations (B3LYP/6-31G(d)) are in agreement with experimental findings.
authors.affiliation: State Budgetary-Funded Institution of Science, A. E. Arbuzov Institute of Organic and Physical Chemistry of Kazan Scientific Center of Russian Academy of Sciences, 420088 Kazan, 8 Arbuzov str., Russia. lsk@iopc.ru
authors.forename: Shamil K
authors.initials: SK
authors.lastname: Latypov
authors.forename: Anna G
authors.initials: AG
authors.lastname: Strelnik
authors.forename: Svetlana N
authors.initials: SN
authors.lastname: Ignatieva
authors.forename: Evamarie
authors.initials: E
authors.lastname: Hey-Hawkins
authors.forename: Anna S
authors.initials: AS
authors.lastname: Balueva
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Karasik
authors.forename: Oleg G
authors.initials: OG
authors.lastname: Sinyashin