Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite's conformance

Ruslan P Shekurov; Mikhail N Khrizanforov; Ilya A Bezkishko; Tatiana P Gerasimova; Almaz A Zagidullin; Daut R Islamov; Vasili A Miluykov

doi:10.3762/bjoc.18.157

Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite's conformance

Beilstein J Org Chem. 2022 Oct 25:18:1499-1504. doi: 10.3762/bjoc.18.157. eCollection 2022.

Authors

Ruslan P Shekurov¹, Mikhail N Khrizanforov^{1

2}, Ilya A Bezkishko¹, Tatiana P Gerasimova¹, Almaz A Zagidullin¹, Daut R Islamov^{2

3}, Vasili A Miluykov¹

Affiliations

¹ Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences.
² Aleksander Butlerov Institute of Chemistry, Kazan Federal University, Kazan, 420008, 1/29 Lobachevskogo str., Russian Federation.
³ Laboratory for Structural Studies of Biomacromolecules, FRC Kazan Scientific Center of RAS, Lobachevskogo Street 2/31, Kazan 420111, Russian Federation.

Abstract

A triferrocenyl trithiophosphite 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, herein we show which conformations are preferred for a given ligand.

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

Grants and funding

This work was supported by the grant of the Russian Science Foundation No. 22-73-10203.