Halogen bonding provides heterooctameric supramolecular aggregation of diaryliodonium thiocyanate

Natalia S. Soldatova, Vitalii V. Suslonov, Troyana Yu Kissler, Daniil M. Ivanov, Alexander S. Novikov, Mekhman S. Yusubov, Pavel S. Postnikov, Vadim Yu Kukushkin

Research output: Contribution to journalArticle

Abstract

The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN. Results of density functional theory (DFT) calculations followed by the topological analysis of the electron density distribution within the framework of the quantum theory of atoms in molecules (QTAIM) method at the ωB97XD/DZP-DKH level of theory reveal that energies of attractive intermolecular noncovalent interactions I···S and I···N (responsible for the formation of heterooctameric supramolecular clusters {PhI(4-C6H4OMe)}4·{SCN}4 in the solid state structure of [PhI(4-C6H4OMe)](SCN)) vary from 0.9 to 8.5 kcal/mol.

Original languageEnglish
Article number230
JournalCrystals
Volume10
Issue number3
DOIs
Publication statusPublished - Mar 2020

Keywords

  • DFT
  • Diaryliodonium salts
  • Halogen bonding
  • Hypervalent iodine
  • Noncovalent interactions
  • QTAIM
  • Thiocyanate

ASJC Scopus subject areas

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

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