| Autor: |
Attia AAA; Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400347 Cluj-Napoca, Romania., Lupan A; Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400347 Cluj-Napoca, Romania., King RB; Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA. |
| Jazyk: |
angličtina |
| Zdroj: |
Molecules (Basel, Switzerland) [Molecules] 2023 Mar 27; Vol. 28 (7). Date of Electronic Publication: 2023 Mar 27. |
| DOI: |
10.3390/molecules28072988 |
| Abstrakt: |
The geometries and energetics of the n -vertex polyhedral dicobaltadithiaboranes and dicobaltadiselenaboranes Cp 2 Co 2 E 2 B n -4 H n -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 Co 2 E 2 B 8 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 Cp 2 Co 2 E 2 B n -4 H n -4 (E = S, Se; n = 8 and 12) structures. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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