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

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.

Beilstein J. Org. Chem. 2022, 18, 1499–1504. doi:10.3762/bjoc.18.157

Source: Beilstein Journal of Organic Chemistry - October 25, 2022 Category: Chemistry Authors: Beilstein Journal of Organic Chemistry - Syndicated Feeds Tags: DFT calculations multi-ferrocenyl compounds phosphorus thioesters trithiophosphite X-ray Full Research Paper Source Type: research