Induced currents and an 1H NMR chemical shifts in transition metal clusters (μ-H)2Fe33-Q)(CO)9 (Q = S, Se, Te)

M. R. Ryzhikov, S. G. Kozlova

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The quantum chemical calculations of induced electric currents in (μ-H)2Fe33-Q)(CO)9 complexes, where Q = S, Se, Te, are carried out. It is demonstrated that the appearance of anomalous 1Н NMR chemical shifts on bridging hydrogen atoms is, first of all, due to the effect of induced currents on iron atoms.

Original languageEnglish
Pages (from-to)861-865
Number of pages5
JournalJournal of Structural Chemistry
Volume58
Issue number5
DOIs
Publication statusPublished - 1 Sep 2017

Keywords

  • Н NMR chemical shifts
  • density functional theory
  • induced currents
  • trinuclear iron cluster compounds
  • H-1 NMR chemical shifts
  • APPROXIMATION
  • HYDRIDES
  • COMPLEXES
  • CHALCOGENIDE
  • MOLECULES
  • DENSITY
  • HYDROGEN
  • MAGNETIC-RESONANCE
  • CARBONYL
  • CHEMISTRY

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