(Isocyano Group π-Hole)···dz2-MII Interactions at (Isocyanide)MII Complexes, where Positively Charged Metal Centers (d8M = Pt, Pd) Act as Nucleophiles.

08:00 EDT 12th April 2019 | BioPortfolio

Summary of "(Isocyano Group π-Hole)···dz2-MII Interactions at (Isocyanide)MII Complexes, where Positively Charged Metal Centers (d8M = Pt, Pd) Act as Nucleophiles."

Inspection of the X-ray structures of the newly prepared trans-[MII(CNXyl)2(DAPT)2]Cl(BF4) (M = Pd, Pt; Xyl = 2,6-Me2C6H3; DAPT = 4,6-diaminopyrimidine-2(1H)-thione) complexes and the appropriate Hirshfeld molecular surface analysis allowed the recognition of the previously unknown π-hole···metal interactions between a ligated isocyano group (acting as a π-hole donor) and the positively charged d8-PtII and d8-PdII metal centers (acting as nucleophiles); this is the first identification of π-hole···metal interactions with triple-bond species. Results of DFT calculations followed by the topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method) confirmed the presence of these contacts. The electrostatic surface potential calculations indicate that π-hole···metal contacts are formed upon interaction between the electrophilic isocyano C atom (π-hole donor) and the nucleophilic dz2-orbital of the metal centers acting as π-hole acceptors. Available CCDC data were processed from the perspective of the π-hole···metal interactions with isocyanide ligands and their analysis disclosed the role of metal nucleophilicity in the corresponding π-hole acceptor ability.


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This article was published in the following journal.

Name: Chemistry (Weinheim an der Bergstrasse, Germany)
ISSN: 1521-3765


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