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Title: Weak covalent interactions and anionic charge-sharing polymerisation in cluster environments
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.  more » « less
Award ID(s):
1664732
PAR ID:
10251748
Author(s) / Creator(s):
;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
23
Issue:
20
ISSN:
1463-9076
Page Range / eLocation ID:
11596 to 11610
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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