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Open AccessArticle

Neutral Rhenadicarbaboranes with Re(CO)2(NO) Vertices: A Theoretical Study of Building Blocks for Rhenacarborane-Based Drug Delivery Agents

1
Faculty of Chemistry and Chemical Engineering, Babeș-Bolyai University, Cluj-Napoca 400084, Romania
2
Department of Chemistry, University of Georgia, Athens, GA 30602, USA
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Authors to whom correspondence should be addressed.
Academic Editors: Renzo Luisi and Roman Dembinski
Molecules 2020, 25(1), 110; https://doi.org/10.3390/molecules25010110
Received: 6 November 2019 / Revised: 18 December 2019 / Accepted: 20 December 2019 / Published: 27 December 2019
(This article belongs to the Special Issue Advances in Materials Derived from Polyhedral Boron Clusters)
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. View Full-Text
Keywords: rhenium’ dicarbaboranes; metal carbonyls; metal nitrosyls; density functional theory rhenium’ dicarbaboranes; metal carbonyls; metal nitrosyls; density functional theory
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MDPI and ACS Style

Attia, A.A.A.; Lupan, A.; Silaghi-Dumitrescu, R.; King, R.B. Neutral Rhenadicarbaboranes with Re(CO)2(NO) Vertices: A Theoretical Study of Building Blocks for Rhenacarborane-Based Drug Delivery Agents. Molecules 2020, 25, 110.

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