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

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Amr A. A. Attia , Alexandru Lupan , Radu Silaghi‐Dumitrescu , R. Bruce King ·

YOU? · · 2019 · Open Access · · DOI: https://doi.org/10.3390/molecules25010110

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.

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Vertex (graph theory) Rhenium Chemistry Atom (system on chip) Carbon atom Degree (music) Density functional theory Crystallography Carbon fibers Combinatorics Stereochemistry Computational chemistry Materials science Physics Mathematics Organic chemistry Computer science Embedded system Graph Acoustics Composite number Composite material Alkyl

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Type: article
Language: en
Landing Page: https://doi.org/10.3390/molecules25010110
PDF: https://www.mdpi.com/1420-3049/25/1/110/pdf?version=1577440244
OA Status: gold
Cited By: 1
References: 24
Related Works: 10
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DOI: https://doi.org/10.3390/molecules25010110

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

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Type: article

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Language: en

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Publication year: 2019

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Publication date: 2019-12-27

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Authors: Amr A. A. Attia, Alexandru Lupan, Radu Silaghi‐Dumitrescu, R. Bruce King

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Landing page: https://doi.org/10.3390/molecules25010110

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Concepts: Vertex (graph theory), Rhenium, Chemistry, Atom (system on chip), Carbon atom, Degree (music), Density functional theory, Crystallography, Carbon fibers, Combinatorics, Stereochemistry, Computational chemistry, Materials science, Physics, Mathematics, Organic chemistry, Computer science, Embedded system, Graph, Acoustics, Composite number, Composite material, Alkyl

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Cited by: 1

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