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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| Format: | Article |
| Language: | English |
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Beilstein-Institut
2022-10-01
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| Series: | Beilstein Journal of Organic Chemistry |
| Subjects: | |
| Online Access: | https://doi.org/10.3762/bjoc.18.157 |
| _version_ | 1828155491659808768 |
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| author | Ruslan P. Shekurov Mikhail N. Khrizanforov Ilya A. Bezkishko Tatiana P. Gerasimova Almaz A. Zagidullin Daut R. Islamov Vasili A. Miluykov |
| author_facet | Ruslan P. Shekurov Mikhail N. Khrizanforov Ilya A. Bezkishko Tatiana P. Gerasimova Almaz A. Zagidullin Daut R. Islamov Vasili A. Miluykov |
| author_sort | Ruslan P. Shekurov |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-04-11T22:54:44Z |
| format | Article |
| id | doaj.art-ae24ef875d3340f0a94324f77835f858 |
| institution | Directory Open Access Journal |
| issn | 1860-5397 |
| language | English |
| last_indexed | 2024-04-11T22:54:44Z |
| publishDate | 2022-10-01 |
| publisher | Beilstein-Institut |
| record_format | Article |
| series | Beilstein Journal of Organic Chemistry |
| spelling | doaj.art-ae24ef875d3340f0a94324f77835f8582022-12-22T03:58:28ZengBeilstein-InstitutBeilstein Journal of Organic Chemistry1860-53972022-10-011811499150410.3762/bjoc.18.1571860-5397-18-157Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformanceRuslan P. Shekurov0Mikhail N. Khrizanforov1Ilya A. Bezkishko2Tatiana P. Gerasimova3Almaz A. Zagidullin4Daut R. Islamov5Vasili A. Miluykov6Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences Aleksander Butlerov Institute of Chemistry, Kazan Federal University, Kazan, 420008, 1/29 Lobachevskogo str., Russian Federation Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences 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.https://doi.org/10.3762/bjoc.18.157dft calculationsmulti-ferrocenyl compoundsphosphorus thioesterstrithiophosphitex-ray |
| spellingShingle | Ruslan P. Shekurov Mikhail N. Khrizanforov Ilya A. Bezkishko Tatiana P. Gerasimova Almaz A. Zagidullin Daut R. Islamov Vasili A. Miluykov Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance Beilstein Journal of Organic Chemistry dft calculations multi-ferrocenyl compounds phosphorus thioesters trithiophosphite x-ray |
| 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 | dft calculations multi-ferrocenyl compounds phosphorus thioesters trithiophosphite x-ray |
| url | https://doi.org/10.3762/bjoc.18.157 |
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