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Sc@B 28 − , Ti@B 28 , V@B 28 + , and V@B 29 2− : Spherically Aromatic Endohedral Seashell-like Metallo-Borospherenes.
- Source :
- Molecules; May2023, Vol. 28 Issue 9, p3892, 10p
- Publication Year :
- 2023
-
Abstract
- Transition-metal-doped boron nanoclusters exhibit unique structures and bonding in chemistry. Using the experimentally observed seashell-like borospherenes C<subscript>2</subscript> B<subscript>28</subscript><superscript>−/0</superscript> and C<subscript>s</subscript> B<subscript>29</subscript><superscript>−</superscript> as ligands and based on extensive first-principles theory calculations, we predict herein a series of novel transition-metal-centered endohedral seashell-like metallo-borospherenes C<subscript>2</subscript> Sc@B<subscript>28</subscript><superscript>−</superscript> (1), C<subscript>2</subscript> Ti@B<subscript>28</subscript> (2), C<subscript>2</subscript> V@B<subscript>28</subscript><superscript>+</superscript> (3), and C<subscript>s</subscript> V@B<subscript>29</subscript><superscript>2−</superscript> (4) which, as the global minima of the complex systems, turn out to be the boron analogues of dibenzenechromium D<subscript>6h</subscript> Cr(C<subscript>6</subscript>H<subscript>6</subscript>)<subscript>2</subscript> with two B<subscript>12</subscript> ligands on the top and bottom interconnected by four or five corner boron atoms on the waist and one transition-metal "pearl" sandwiched at the center in between. Detailed molecular orbital, adaptive natural density partitioning (AdNDP), and iso−chemical shielding surface (ICSS) analyses indicate that, similar to Cr(C<subscript>6</subscript>H<subscript>6</subscript>)<subscript>2</subscript>, these endohedral seashell-like complexes follow the 18-electron rule in bonding patterns (1S<superscript>2</superscript>1P<superscript>6</superscript>1D<superscript>10</superscript>), rendering spherical aromaticity and extra stability to the systems. [ABSTRACT FROM AUTHOR]
- Subjects :
- MOLECULAR orbitals
AROMATICITY
BORON
LIGANDS (Biochemistry)
ATOMS
Subjects
Details
- Language :
- English
- ISSN :
- 14203049
- Volume :
- 28
- Issue :
- 9
- Database :
- Complementary Index
- Journal :
- Molecules
- Publication Type :
- Academic Journal
- Accession number :
- 163686652
- Full Text :
- https://doi.org/10.3390/molecules28093892