Reverse Sandwich Structures from Interplay between Lone Pair-Ï-Hole Atom-Directed C···dz2 [M] and Halogen Bond Interactions

Research outputpeer-review

8 Citations (Scopus)

Abstract

4-Bromo- A nd 4-iodo-5-nitrophthalonitriles (BNPN and INPN, respectively) were cocrystallized with the metal acetylacetonates [M(acac)2] (M = Pd (1), Pt (2)) to give the three adducts 1·2BNPN, 2·2BNPN, and 1·2INPN, exhibiting reverse arene sandwich solid-state structures. The inspection of the XRD data for the adducts revealed new types of (lone pair)[M]···Ï-hole noncovalent interactions, namely atom-directed C···dz2 [M] noncovalent contacts. In addition, C-X···(O,O) (X = I, Br) bifurcated halogen bonds (XBs) along with some other types of short contacts were recognized. The XRD experiments were supported by Hirshfeld surface analysis and DFT calculations: I.e., topological analysis of the electron density distribution within the framework of the QTAIM method at the ωB97XD/DZP-DKH level of theory. Estimated energies of all studied noncovalent contacts vary from 0.6 to 3.8 kcal/mol.

Original languageEnglish
Pages (from-to)995-1008
JournalCrystal Growth and Design
Volume20
Issue number2
Early online date19 Dec 2019
DOIs
Publication statusPublished - Feb 2020

Scopus subject areas

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

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