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  London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes

Ho, L. P., Nasr, A., Jones, P. G., Altun, A., Neese, F., Bistoni, G., et al. (2018). London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes. Chemistry – A European Journal, 24(71), 18922-18932. doi:10.1002/chem.201804714.

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 Creators:
Ho, Luong Phong1, Author
Nasr, Alexandre1, Author
Jones, Peter G.1, Author
Altun, Ahmet2, Author              
Neese, Frank3, Author              
Bistoni, Giovanni2, Author              
Tamm, Matthias1, Author
Affiliations:
1Institut für Anorganische und Analytische Chemie, Technische Universität Braunschweig, 38106 Braunschweig, Germany, ou_persistent22              
2Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
3Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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Free keywords: dipnictenes; local energy decompostion; London dispersion; N-heterocyclic carbenes; pnictogens
 Abstract: Several pnictogen dihalide complexes of the type (WCA‐IDipp)EX2 (E=P, As, Sb; X=Cl, Br) that bear an anionic N‐heterocyclic carbene ligand with a weakly coordinating borate moiety (WCA‐IDipp, WCA=B(C6F5)3, IDipp=1,3‐bis(2,6‐diisopropylphenyl)imidazolin‐2‐ylidene) were prepared by salt metathesis reactions between the respective pnictogen trihalides EX3 and the lithium salt (WCA‐IDipp)Li⋅toluene. Two‐electron reduction of the dihalides (WCA‐IDipp)EX2 with 1,3‐bis(trimethylsilyl)‐1,4‐dihydropyrazine or elemental magnesium afforded the dipnictenes (WCA‐IDipp)2E2, which display typical element‐element double bonds as observed in diaryldiphosphenes, ‐arsenes and ‐stibenes. To provide an insight into the factors contributing to the structural stability of the pnictogen dihalide and dipnictene compounds, quantum chemical calculations were performed at the domain‐based local pair natural orbital coupled‐cluster (DLPNO‐CCSD(T)) level. A local energy decomposition (LED) analysis of the interaction between the carbene and the pnictogen dihalide or dipnictene moiety demonstrates that London dispersion is an essential factor for the stabilization of these compounds.

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Language(s): eng - English
 Dates: 2018-09-142018-10-242018-12-17
 Publication Status: Published online
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/chem.201804714
 Degree: -

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Title: Chemistry – A European Journal
  Other : Chem. – Eur. J.
  Other : Chem. Eur. J.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 24 (71) Sequence Number: - Start / End Page: 18922 - 18932 Identifier: ISSN: 0947-6539
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058