Effect of the spin-orbit interaction of ligands on the parameters of EPR spectra for a series of niobium(IV) complexes of trans-[NbX4(OPPh3)2] (X = Cl, Br, I)

Vladimir A. Nadolinny, Pavel A. Poltarak, Andrey Yu Komarovskikh, Sergey V. Tumanov, Denis G. Samsonenko, Vladislav Yu Komarov, Mikhail M. Syrokvashin, Pavel V. Dorovatovskii, Vladimir A. Lazarenko, Sofya B. Artemkina, Vladimir E. Fedorov

Research output: Contribution to journalArticlepeer-review

Abstract

Two crystal modifications of new molecular niobium(IV) complex trans-NbI4(OPPh3)2 were obtained by ampoule synthesis, and their X-ray crystal structures were solved (P-1, a = 9.5795 Å, b = 9.7287 Å, c = 11.2337 Å, α = 107.984°, β = 104.061°, γ = 95.500°, V = 949.24 Å3; P21, a = 10.204 Å, b = 16.039 Å, c = 11.857 Å, β = 102.663°, V = 1893.3 Å3). For the series of molecular complexes trans-NbX4(OPPh3)2 (X = Cl, Br, I) magnetic properties were studied and systematized using EPR, magnetic susceptibility measurements, and theory calculations with DFT approximation. Theory calculations of EPR parameters have shown good accordance with experimental data and allowed to establish a negative sign of the principal hyperfine tensor values.

Original languageEnglish
Article number120056
Number of pages7
JournalInorganica Chimica Acta
Volume515
DOIs
Publication statusPublished - 24 Jan 2021

Keywords

  • d configuration
  • DFT calculations
  • EPR
  • Magnetic susceptibility
  • Niobium(IV) complex
  • Spin-orbital interaction
  • X-ray crystal structure
  • d(1) configuration

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