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Journal of Structural Chemistry

2011 year, number 4

MULTICENTRE INTERACTION IN 12-NUCLEAR RHENIUM CARBON-CENTERED CHALCOCYANIDE CLUSTERS

S. G. Kozlova, S. P. Fedorov, N. G. Naumov, Y. V. Mironov
Keywords: intramolecular interactions, 12-nuclear rhenium cluster complexes, quantum chemical method AIM
Pages: 826-828

Abstract

A topological method of quantum chemistry (AIM) is used to study the contact area of a triangular bridging group {СS3} in 12-nuclear cluster fragments of {Re12CS17}. It is shown that in the region under consideration the intramolecular interaction is characterized by a ring critical point (rcp), and its parameters depend on the oxidation state and explain the unusual structural changes in cluster complexes in redox transformations: [Re12CS17(CN)6]8- ↔ [Re12CS17(CN)6]6-.