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

Autor: Ruslan P. Shekurov, Mikhail N. Khrizanforov, Ilya A. Bezkishko, Tatiana P. Gerasimova, Almaz A. Zagidullin, Daut R. Islamov, Vasili A. Miluykov
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Beilstein Journal of Organic Chemistry, Vol 18, Iss 1, Pp 1499-1504 (2022)
Druh dokumentu: article
ISSN: 1860-5397
DOI: 10.3762/bjoc.18.157
Popis: 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.
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