Comparison of crystal structure and DFT calculation of triferrocenyl trithiophosphite’s conformation

Submitting author affiliation:
Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences, Kazan, Russian Federation

Beilstein Arch. 2022, 202268.

Published 18 Aug 2022



A multiferrocene triferrocenyltrithiophosphite was studied by X-ray single-crystal diffraction. Triferrocenyl trithiophosphite has nine axes of internal rotation: three P-S bonds, three C-S bonds and three Fe – cyclopentadienyl axes. Rotation around the P-S bonds results in a totally asymmetric structure with three ferrocenylthio-groups exhibiting different orientations towards the phosphorus lone electron pair (LEP). A comparison of DFT calculations and X-ray diffraction data is presented, in which we show which conformations are preferred for a given ligand.

Keywords: multi-ferrocenyl compounds, phosphorus thioesters, DFT calculations, trithiophosphite, X-ray

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Shekurov, R. P.; Khrizanforov, M. N.; Bezkishko, I. A.; Gerasimova, T. P.; Zagidullin, A. A.; Islamov, D. R.; Miluykov, V. A. Beilstein Arch. 2022, 202268. doi:10.3762/bxiv.2022.68.v1

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