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  Evaluation of bismuth-based dispersion energy donors – synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives

Fritzsche, A.-M., Scholz, S., Krasowska, M., Bhattacharyya, K., Toma, A. M., Silvestru, C., et al. (2020). Evaluation of bismuth-based dispersion energy donors – synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives. Physical Chemistry Chemical Physics, 22(18), 10189-10211. doi:10.1039/C9CP06924K.

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Fritzsche, Ana-Maria1, 2, Author
Scholz, Sebastian1, Author
Krasowska, Małgorzata3, Author           
Bhattacharyya, Kalishankar3, Author           
Toma, Ana Maria1, 4, Author
Silvestru, Cristian4, Author
Korb, Marcus5, 6, Author
Rüffer, Tobias5, Author
Lang, Heinrich2, 5, Author
Auer, Alexander A.3, Author           
Mehring, Michael1, 2, Author
1Technische Universität Chemnitz, Fakultät für Naturwissenschaften, Institut für Chemie, Professur Koordinationschemie, 09107 Chemnitz, Germany , ou_persistent22              
2Center for Materials, Architectures and Integration of Nanomembranes (MAIN), Rosenbergstr. 6, 09126 Chemnitz, Germany , ou_persistent22              
3Research Group Auer, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541705              
4Babeş-Bolyai University, Faculty of Chemistry and Chemical Engineering, Department of Chemistry, Supramolecular Organic and Organometallic Chemistry Centre (SOOMCC), 11 Arany Janos, 400028 Cluj-Napoca, Romania, ou_persistent22              
5Technische Universität Chemnitz, Fakultät für Naturwissenschaften, Institut für Chemie, Professur Anorganische Chemie, 09107 Chemnitz, Germany , ou_persistent22              
6The University of Western Australia, Faculty of Science, School of Molecular Sciences, Crawley, Perth, WA 6009, Australia , ou_persistent22              


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 Abstract: A series of 2-biphenyl bismuth(III) compounds of the type (2-PhC6H4)3−nBiXn [n = 0 (1); n = 1, X = Cl (2), Br (3), I (4), Me (5); n = 2, X = Cl (6), Br (7), I (8)] has been synthesized and analyzed with focus on intramolecular London dispersion interactions. The library of the compounds was set up in order to investigate the Bi⋯π arene interaction by systematic variation of X. The structural analysis in the solid state revealed that the triarylbismuth(III) compound 1 shows an encapsulation of the metal atom but the distances between the bismuth atom and the phenyl centroids amount to values close to or larger than 4.0 Å, which is considered to be a rather week dispersion interaction. In the case of monomeric diorganobismuth(III) compounds 2–5 the moderate crowding effectively hinders the formation of intermolecular donor–acceptor interactions, but allows for intramolecular dispersion-type interactions with the 2-biphenyl ligand. In contrast, the structures of the monoorganobismuth compounds 6–8 show the formation of Bi–X⋯Bi donor–acceptor bonds leading to the formation of 1D ribbons in the solid state. These coordination bonds are accompanied by intermolecular dispersion interactions with Bi⋯Phcentroid distances < 4.0 Å. In solution the diorganobismuth(III) halides 2–4 show a broadening of their NMR signals (H-8, H-8′ and H-9, H-9′ protons of the 2-biphenyl ligand), which is a result of dynamic processes including ligand rotation. For further elucidation of these processes compounds 2, 4 and 7 were studied by temperature-dependent NMR spectroscopy. Electronic structure calculations at the density functional theory and DLPNO-coupled cluster level of theory were applied to investigate and quantify the intramolecular London dispersion interactions, in an attempt to distinguish between basic intramolecular interactions and packing effects and to shed light on the dynamic behavior in solution.


Language(s): eng - English
 Dates: 2019-12-232020-04-202020-04-202020-05-14
 Publication Status: Published in print
 Pages: 23
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C9CP06924K
 Degree: -



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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 22 (18) Sequence Number: - Start / End Page: 10189 - 10211 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1