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Keywords = rhenium’ dicarbaboranes

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11 pages, 2126 KiB  
Article
Neutral Rhenadicarbaboranes with Re(CO)2(NO) Vertices: A Theoretical Study of Building Blocks for Rhenacarborane-Based Drug Delivery Agents
by Amr A. A. Attia, Alexandru Lupan, Radu Silaghi-Dumitrescu and R. Bruce King
Molecules 2020, 25(1), 110; https://doi.org/10.3390/molecules25010110 - 27 Dec 2019
Cited by 1 | Viewed by 2809
Abstract
The rhenadicarbaborane carbonyl nitrosyls (C2Bn−3Hn−1)Re(CO)2(NO), (n = 8 to 12), of interest in drug delivery agents based on the experimentally known C2B9H11Re(CO)2(NO) and related [...] Read more.
The rhenadicarbaborane carbonyl nitrosyls (C2Bn−3Hn−1)Re(CO)2(NO), (n = 8 to 12), of interest in drug delivery agents based on the experimentally known C2B9H11Re(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 ReC2Bn−3 most spherical closo deltahedra in accord with their 2n + 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 C2B6H8Re(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. Full article
(This article belongs to the Special Issue Advances in Materials Derived from Polyhedral Boron Clusters)
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