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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.

SUBMITTER: Shekurov RP

PROVIDER: S-EPMC9643052 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature

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

Shekurov Ruslan P RP Khrizanforov Mikhail N MN Bezkishko Ilya A IA Gerasimova Tatiana P TP Zagidullin Almaz A AA Islamov Daut R DR Miluykov Vasili A VA

Beilstein journal of organic chemistry 20221025

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 ...[more]

PMID: 36405889

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