Weak covalent interactions and anionic charge-sharing polymerisation in cluster environments

Yerbolat Dauletyarov, Andrei Sanov

Research output: Contribution to journalReview articlepeer-review

Abstract

We discuss the formation of weak covalent bonds leading to anionic charge-sharing dimerisation or polymerisation in microscopic cluster environments. The covalent bonding between cluster building blocks is described in terms of coherent charge sharing, conceptualised using a coupled-monomers molecular-orbital model. The model assumes first-order separability of the inter- and intra-monomer bonding structures. Combined with a Hückel-style formalism adapted to weak covalent and solvation interactions, it offers insight into the competition between the two types of forces and illuminates the properties of the inter-monomer orbitals responsible for charge-sharing dimerisation and polymerisation. Under typical conditions, the cumulative effect of solvation obstructs the polymerisation, limiting the size of covalently bound core anions.

Original languageEnglish (US)
Pages (from-to)11596-11610
Number of pages15
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number20
DOIs
StatePublished - May 28 2021

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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