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Polyhedral Dicobaltadithiaboranes and Dicobaltdiselenaboranes as Examples of Bimetallic Nido Structures without Bridging Hydrogens.
Attia, Amr A A; Lupan, Alexandru; King, Robert Bruce.
Afiliação
  • Attia AAA; Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400347 Cluj-Napoca, Romania.
  • Lupan A; Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400347 Cluj-Napoca, Romania.
  • King RB; Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA.
Molecules ; 28(7)2023 Mar 27.
Article em En | MEDLINE | ID: mdl-37049751
The geometries and energetics of the n-vertex polyhedral dicobaltadithiaboranes and dicobaltadiselenaboranes Cp2Co2E2Bn-4Hn-4 (E = S, Se; n = 8 to 12) have been investigated via the density functional theory. Most of the lowest-energy structures in these systems are generated from the (n + 1)-vertex most spherical closo deltahedra by removal of a single vertex, leading to a tetragonal, pentagonal, or hexagonal face depending on the degree of the vertex removed. In all of these low-energy structures, the chalcogen atoms are located at the vertices of the non-triangular face. Alternatively, the central polyhedron in most of the 12-vertex structures can be derived from a Co2E2B8 icosahedron with adjacent chalcogen (E) vertices by breaking the E-E edge and 1 or more E-B edges to create a hexagonal face. Examples of the arachno polyhedra with two tetragonal and/or pentagonal faces derived from the removal of two vertices from isocloso deltahedra were found among the set of lowest-energy Cp2Co2E2Bn-4Hn-4 (E = S, Se; n = 8 and 12) structures.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article