The isocyanide complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as tectons in crystal engineering involving halogen bonds

The isocyanide complexes cis-[MCl₂(CNC₆H₄-4-X)₂] (M = Pd, Pt; X = Cl, Br) as tectons in crystal engineering involving halogen bonds

Research output: Contribution to journal › Article › peer-review

DOI

https://doi.org/10.3390/cryst11070799
Final published version

The isocyanide complexes cis-[MCl₂ (CNC₆H₄-4-X)₂ ] (M = Pd; X = Cl, Br; M = Pt; X = Br) form isomorphous crystal structures exhibiting the Cl/Br and Pd/Pt exchanges featuring 1D chains upon crystallisation. Crystal packing is supported by the C–X···X–C halogen bonds (HaBs), C–H···X– C hydrogen bonds (HB), X···M semicoordination, and C···C contacts between the C atoms of aryl isocyanide ligands. The results of DFT calculations and topological analysis indicate that all the above contact types belong to attractive noncovalent interactions. A projection of the electron localization function (ELF) and an inspection of the electron density (ED) and the electrostatic potential (ESP) reveal the amphiphilic nature of X atoms playing the role of HaB donors, HaB and HB acceptors, and a nucleophilic partner in X···M semicoordination.

Original language	English
Article number	799
Number of pages	12
Journal	Crystals
Volume	11
Issue number	7
DOIs	https://doi.org/10.3390/cryst11070799
State	Published - 8 Jul 2021

Scopus subject areas

Condensed Matter Physics
Chemical Engineering(all)
Materials Science(all)
Inorganic Chemistry

Research areas

Crystal engineering, Halogen bonding, Isocyanides, Palladium(II), Platinum(II), platinum(II), VAN, COCRYSTALLIZATION, THERMAL-EXPANSION, LUMINESCENCE PROPERTIES, palladium(II), NONCOVALENT INTERACTIONS, CO-CRYSTALS, HYDROGEN-BONDS, isocyanides, ATOMS, crystal engineering, halogen bonding, ZETA BASIS-SETS, QUANTUM-THEORY

ID: 85582872