Experimental charge density study on FLPs and a FLP reaction product
2018 | journal article. A publication with affiliation to the University of Göttingen.
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Experimental charge density study on FLPs and a FLP reaction product
Schürmann, C. J.; Herbst-Irmer, R. ; Teuteberg, T. L.; Kratzert, D.; Erker, G.; Mata, R. A. & Stalke, D. (2018)
Zeitschrift für Kristallographie. Crystalline Materials, 233(9-10) pp. 723-731. DOI: https://doi.org/10.1515/zkri-2018-2061
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- Authors
- Schürmann, Christian Joseph; Herbst-Irmer, Regine ; Teuteberg, Thorsten Lennart; Kratzert, Daniel; Erker, Gerhard; Mata, Ricardo A. ; Stalke, Dietmar
- Abstract
- The charge density distribution of the intramolecular frustrated Lewis pair (FLP) Mes2PCH2CH2B(C6F5)2 (1), the phosphinimine HNPMes2CH2CH2B(C6F5)2 (2), as well as a FLP homologue with nitrogen NEt2CHPhCH2B(C6F5)2 (3) were investigated with Bader’s quantum theory of atoms in molecules (QTAIM). The charge densities were derived from both experimental high-resolution X-ray diffraction data (2, 3) and theoretical calculations (1, 3). The QTAIM analysis for the FLPs 1 and 3 showed the prominent B-pnictogen interaction to be weak dative bonds without significant charge-transfer. This holds also true for the B–N–bond of 2. The nitrogen atom is negatively charged, due to a charge transfer from phosphorous and shows features of a sp2-hybridization. The bond is therefore best described as a non-hypervalent Pδ+–Nδ− moiety.
- Issue Date
- 2018
- Journal
- Zeitschrift für Kristallographie. Crystalline Materials
- ISSN
- 2196-7105
- eISSN
- 2194-4946
- Language
- English