三茂铁基亚磷酸三硫酯一致性的晶体结构与密度泛函理论计算比较

Shekurov Ruslan P, Khrizanforov Mikhail N, Bezkishko Ilya A, Gerasimova Tatiana P, Zagidullin Almaz A, Islamov Daut R, Miluykov Vasili A

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.

Beilstein J Org Chem. 2022 Oct 25;18:1499-1504. doi: 10.3762/bjoc.18.157. eCollection 2022.

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.

通过X射线单晶衍射对三茂铁基亚硫代磷酸酯进行了研究。三茂铁基亚硫代磷酸酯有九个内旋转轴：三个P-S键、三个C-S键和三个Fe-环戊二烯基轴。围绕P-S键的旋转导致完全不对称的结构，三个二茂铁硫基对磷孤电子对（LEP）呈现不同的取向。给出了DFT计算和X射线衍射数据的比较，在此我们展示了给定配体的哪些构象是优选的。