On the σ, π and δ hole interactions: A molecular orbital overview

V. Angarov, S. Kozuch

Research output: Contribution to journalReview articlepeer-review

64 Scopus citations


By means of molecular orbital theory and the analysis of charge transfer and electrostatic forces, we discuss the features of non-covalent hole interactions of the halogen, chalcogen and pnictogen bond families. The use of MOs allows us to explain and predict the location of holes, and to design novel interactions such as systems with σ and π holes on the same or opposite sides. In view of the orbital origin of the hole interactions, we suggest that many chalcogen and pnictogen bonds are largely based on π holes and not on the commonly accepted σ holes. In addition, a new type of hole interaction based on δ holes is found on the sextuply bonded dimolybdenum.

Original languageEnglish
Pages (from-to)1413-1422
Number of pages10
JournalNew Journal of Chemistry
Issue number2
StatePublished - 1 Jan 2018

ASJC Scopus subject areas

  • Catalysis
  • Chemistry (all)
  • Materials Chemistry


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