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

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...

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Autores principales: Shekurov, Ruslan P, Khrizanforov, Mikhail N, Bezkishko, Ilya A, Gerasimova, Tatiana P, Zagidullin, Almaz A, Islamov, Daut R, Miluykov, Vasili A
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Beilstein-Institut 2022
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Full Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9643052/
https://www.ncbi.nlm.nih.gov/pubmed/36405889
http://dx.doi.org/10.3762/bjoc.18.157
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author Shekurov, Ruslan P
Khrizanforov, Mikhail N
Bezkishko, Ilya A
Gerasimova, Tatiana P
Zagidullin, Almaz A
Islamov, Daut R
Miluykov, Vasili A
author_facet Shekurov, Ruslan P
Khrizanforov, Mikhail N
Bezkishko, Ilya A
Gerasimova, Tatiana P
Zagidullin, Almaz A
Islamov, Daut R
Miluykov, Vasili A
author_sort Shekurov, Ruslan P
collection PubMed
description 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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spelling pubmed-96430522022-11-18 Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance Shekurov, Ruslan P Khrizanforov, Mikhail N Bezkishko, Ilya A Gerasimova, Tatiana P Zagidullin, Almaz A Islamov, Daut R Miluykov, Vasili A Beilstein J Org Chem Full Research Paper 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-Institut 2022-10-25 /pmc/articles/PMC9643052/ /pubmed/36405889 http://dx.doi.org/10.3762/bjoc.18.157 Text en Copyright © 2022, Shekurov et al. https://creativecommons.org/licenses/by/4.0/This is an open access article licensed under the terms of the Beilstein-Institut Open Access License Agreement (https://www.beilstein-journals.org/bjoc/terms/terms), which is identical to the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0 (https://creativecommons.org/licenses/by/4.0/) ). The reuse of material under this license requires that the author(s), source and license are credited. Third-party material in this article could be subject to other licenses (typically indicated in the credit line), and in this case, users are required to obtain permission from the license holder to reuse the material.
spellingShingle Full Research Paper
Shekurov, Ruslan P
Khrizanforov, Mikhail N
Bezkishko, Ilya A
Gerasimova, Tatiana P
Zagidullin, Almaz A
Islamov, Daut R
Miluykov, Vasili A
Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance
title Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance
title_full Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance
title_fullStr Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance
title_full_unstemmed Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance
title_short Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance
title_sort comparison of crystal structure and dft calculations of triferrocenyl trithiophosphite’s conformance
topic Full Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9643052/
https://www.ncbi.nlm.nih.gov/pubmed/36405889
http://dx.doi.org/10.3762/bjoc.18.157
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