Pt/Pd and I/Br Isostructural Exchange Provides Formation of C-I···Pd, C-Br···Pt, and C-Br···Pd Metal-Involving Halogen Bonding

Research outputpeer-review

29 Citations (Scopus)

Abstract

Complexes trans-[MCl2(NCNMe2)2] (M = Pt 1, Pd 2) were cocrystallized with CHBr3 and CHI3, forming 1:2 adducts isomorphic with previously reported trans-[PtCl2(NCNMe2)2]·2CHI3. In all cases, the C-X···M (X = Br, I; M = Pd, Pt) metal-involving halogen bonding together with numerous chloride-halomethane halogen and hydrogen bonds were identified by single-crystal XRD experiments. Further DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory confirmed the existence of these interactions and their noncovalent nature. Estimated energies of such contacts vary from 1.6 to 3.1 kcal/mol.

Original languageEnglish
Pages (from-to)5973-5980
Number of pages8
JournalCrystal Growth and Design
Volume18
Issue number10
DOIs
Publication statusPublished - Oct 2018

Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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