Solvent-Induced Bond-Bending Isomerism in Hexaphenyl Carbodiphosphorane: Decisive Dispersion Interactions in the Solid State
Böttger S, Gruber M, Münzer JE, Bernard GM, Kneusels NJH, Poggel C, Klein M, Hampel F, Neumüller B, Sundermeyer J, Michaelis VK, Tonner R, Tykwinski RR, Kuzu I (2020)
Publication Type: Journal article
Publication year: 2020
Journal
DOI: 10.1021/acs.inorgchem.0c00994
Abstract
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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APA:
Böttger, S., Gruber, M., Münzer, J.E., Bernard, G.M., Kneusels, N.J.H., Poggel, C.,... Kuzu, I. (2020). Solvent-Induced Bond-Bending Isomerism in Hexaphenyl Carbodiphosphorane: Decisive Dispersion Interactions in the Solid State. Inorganic Chemistry. https://doi.org/10.1021/acs.inorgchem.0c00994
MLA:
Böttger, Silas, et al. "Solvent-Induced Bond-Bending Isomerism in Hexaphenyl Carbodiphosphorane: Decisive Dispersion Interactions in the Solid State." Inorganic Chemistry (2020).
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