Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite's conformance.
Ruslan P ShekurovMikhail N KhrizanforovIlya A BezkishkoTatiana P GerasimovaAlmaz A ZagidullinDaut R IslamovVasili A MilyukovPublished in: Beilstein journal of organic chemistry (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.
Keyphrases
- crystal structure
- density functional theory
- electron microscopy
- molecular dynamics
- high resolution
- molecular dynamics simulations
- dual energy
- monte carlo
- electronic health record
- solid state
- computed tomography
- transition metal
- big data
- machine learning
- magnetic resonance
- solar cells
- heavy metals
- metal organic framework