| Autor: |
Attia AAA; Faculty of Chemistry and Chemical Engineering, Babeș-Bolyai University, Cluj-Napoca 400084, Romania., Lupan A; Faculty of Chemistry and Chemical Engineering, Babeș-Bolyai University, Cluj-Napoca 400084, Romania., Silaghi-Dumitrescu R; Faculty of Chemistry and Chemical Engineering, Babeș-Bolyai University, Cluj-Napoca 400084, Romania., King RB; Department of Chemistry, University of Georgia, Athens, GA 30602, USA. |
| Jazyk: |
angličtina |
| Zdroj: |
Molecules (Basel, Switzerland) [Molecules] 2019 Dec 27; Vol. 25 (1). Date of Electronic Publication: 2019 Dec 27. |
| DOI: |
10.3390/molecules25010110 |
| Abstrakt: |
The rhenadicarbaborane carbonyl nitrosyls (C 2 B n -3 H n -1 )Re(CO) 2 (NO), ( n = 8 to 12), of interest in drug delivery agents based on the experimentally known C 2 B 9 H 11 Re(CO) 2 (NO) and related species, have been investigated by density functional theory. The lowest energy structures of these rhenadicarbaboranes are all found to have central ReC 2 B n -3 most spherical closo deltahedra in accord with their 2 n + 2 Wadean skeletal electrons. Carbon atoms are found to be located preferentially at degree 4 vertices in such structures. Furthermore, rhenium atoms are preferentially located at a highest degree vertex, typically a vertex of degree 5. Only for the 9-vertex C 2 B 6 H 8 Re(CO) 2 (NO) system are alternative isocloso deltahedral isomers found within ~8 kcal/mol of the lowest energy closo isomer. Such 9-vertex isocloso structures provide a degree 6 vertex for the rhenium atom flanked by degree 4 vertices for each carbon atom. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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