Journal
INORGANIC CHEMISTRY
Volume 59, Issue 17, Pages 12054-12064Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.0c00994
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Funding
- DFG-SFB 953
- WestGrid
- NSERC
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Previous reports in the literature describe that the crystallization of hexaphenyl carbodiphosphorane (CDPPh) from a variety of solvents gives a bent geometry for the P-C-P moiety as the solid-state molecular structure. However, a linear structure is observed when CDPPh is crystallized from benzene. Here, we report detailed spectroscopic and theoretical studies on the linear and bent structures. X-ray powder diffraction examinations show a phase transition of linear CDPPh upon the loss of co-crystallized benzene molecules, which is accompanied by the bending of the P-C-P unit. Studies on the linear and bent structures (i.e., X-ray powder diffraction, solid-state NMR, UV-vis spectroscopy, and IR spectroscopy) show significant differences in their properties. Investigations of the solid-state structures with density functional theory-based methods (PBE-D3) point toward subtle dispersion effects being responsible for this solvent-induced bond-bending isomerism in CDPPh.
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