Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 

Saved Queries

Sign in to use this feature.

Search Filter Reset All

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline
remove_circle_outline
Add Subjects Reset
Select Subjects

Journals

remove_circle_outline
remove_circle_outline
remove_circle_outline
Add Journals Reset
Select Journals

Article Types

remove_circle_outline
remove_circle_outline
Add Article Types Reset
Select Article Types

Countries / Regions

remove_circle_outline
remove_circle_outline
remove_circle_outline
Add Countries / Regions Reset
Select Countries / Regions
Update Search
share announcement

Search Results (6)

Search Parameters:
Keywords = borospherene

Order results
Result details
Results per page
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
11 pages, 4365 KB  
Article
Spherical Trihedral Metallo-Borospherene with Asymmetric Triangles in Boron Framework
by Qin Xie, Weiyi Wang, Qiang Liu, Shufa Li and Lijuan Yan
Nanomaterials 2025, 15(22), 1728; https://doi.org/10.3390/nano15221728 - 16 Nov 2025
Cited by 2 | Viewed by 883
Abstract
The recent discovery of spherical trihedral metallo-borospherenes Ln3B18− (Ln = La, Tb) represents the onset of an unprecedented class of boron-metal binary nanomaterials, where heterogeneous La or Tb atoms, alongside B atoms, constitute integral components of the outer cage [...] Read more.
The recent discovery of spherical trihedral metallo-borospherenes Ln3B18− (Ln = La, Tb) represents the onset of an unprecedented class of boron-metal binary nanomaterials, where heterogeneous La or Tb atoms, alongside B atoms, constitute integral components of the outer cage surface. Here, C3v A1-Sc3B16+ is theoretically predicted as the global minimum by the particle swarm optimization (PSO) algorithm, and its B16-framework comprises unequal B6 and B7 triangles, connected by three B atoms between the vertexes of the B6 triangle and the interval edges of the B7 triangle. This arrangement forms three equivalent η7-B7 rings, each centered with a Sc atom. The cage surface of the second low-lying A2 isomer features an asymmetric triangle of B3 and B7, along with three B2-linked units. This configuration gives rise to three equivalent octacoordinated Sc atoms, each centered within η8-B8 rings. These two cationic isomers have been proven to be very stable in kinetics and thermodynamics. Our findings regarding unequal boron triangles and smaller odd-coordinated rings in the B-framework enrich the geometric patterns of trihedral metallo-borospherenes. Full article
(This article belongs to the Special Issue Theoretical Calculation Study of Nanomaterials: 2nd Edition)
►▼ Show Figures

Graphical abstract

10 pages, 4525 KB  
Article
Investigation on the Coordination Bonding Nature of Actinide-Doped Endohedral Borospherenes An@B400/+/− (An = U, Np, Pu, Am, Cm)
by Xiao-Ni Zhao, Zhi-Hong Wei and Si-Dian Li
Molecules 2024, 29(24), 5879; https://doi.org/10.3390/molecules29245879 - 13 Dec 2024
Cited by 2 | Viewed by 1370
Abstract
Endohedral metallo-borospherenes M@B40 have received considerable attention since the discovery of B40 in 2014. However, the coordination bonding nature of most of actinide-doped endohedral An@B40 still remains in dispute or unexplored. Extensive and systematic first-principles theory calculations performed herein unveil [...] Read more.
Endohedral metallo-borospherenes M@B40 have received considerable attention since the discovery of B40 in 2014. However, the coordination bonding nature of most of actinide-doped endohedral An@B40 still remains in dispute or unexplored. Extensive and systematic first-principles theory calculations performed herein unveil the ground states of triplet U@B40 (1, C2v, 3A2), quartet U@B40− (2, C2v, 4B1), quintet Np@B40+ (3, C2v, 5A1), sextet Np@B40 (4, C2, 6A), septet Pu@B40 (5, C2v, 7A2), octet Am@B40 (6, C2v, 8A2), and octet Cm@B40+ (7, C2v, 8A2) at the coupled-cluster with triple excitations CCSD(T) level. Detailed principal interacting spin orbital (PISO) and adaptive natural density partitioning (AdNDP) analyses reveal their coordination bonding patterns and show that, with the numbers of unpaired α-electrons in parallel spins varying from nα = 2, 3, 4, 5, 6, 7, to 7 in these complexes, the percentage contribution of the An 5f-involved PISO pairs to overall coordination bonding interactions decreases monotonously from 41% to 1%, and the contribution of An 6d-involved PISO pairs increases monotonously from 47% to 72%, while the marginal contribution of An 7s-involved PISO pairs remains basically unchanged (4~7%). The IR, Raman, and photoelectron spectra of the most concerned species are computationally simulated to facilitate their characterizations in future experiments. Full article
►▼ Show Figures

Figure 1

21 pages, 15568 KB  
Review
Metalloborospherene Analogs to Metallofullerene
by Jordan Burkhardt, Hayden Prescott and Wan-Lu Li
Inorganics 2024, 12(7), 193; https://doi.org/10.3390/inorganics12070193 - 17 Jul 2024
Cited by 3 | Viewed by 2570
Abstract
Boron, the neighbor element to carbon in the periodic table, is characterized by unique electron deficiency that fosters multicenter delocalized bonding, contributing to its diverse chemistry. Unlike carbon cages (fullerenes), which preserve their structural integrity under endohedral or exohedral doping, larger boron cages [...] Read more.
Boron, the neighbor element to carbon in the periodic table, is characterized by unique electron deficiency that fosters multicenter delocalized bonding, contributing to its diverse chemistry. Unlike carbon cages (fullerenes), which preserve their structural integrity under endohedral or exohedral doping, larger boron cages (borospherenes) exhibit diverse structural configurations. These configurations can differ from those of pure boron cages and are stabilized by various metals through unique metal–boron bonding, resulting in a variety of metalloborospherenes. Due to boron’s electron deficiency, metalloborospherenes exhibit fascinating chemical bonding patterns that vary with cluster size and the type of metal dopants. This review paper highlights recent advancements in metalloborospherene research, drawing comparisons with metallofullerenes, and focuses on the use of transition metals, lanthanides, and actinides as dopants across various cage dimensions. Full article
(This article belongs to the Special Issue Research on Metallofullerenes)
►▼ Show Figures

Figure 1

10 pages, 1688 KB  
Article
Sc@B28−, Ti@B28, V@B28+, and V@B292−: Spherically Aromatic Endohedral Seashell-like Metallo-Borospherenes
by Ting Zhang, Min Zhang, Xiao-Qin Lu, Qiao-Qiao Yan, Xiao-Ni Zhao and Si-Dian Li
Molecules 2023, 28(9), 3892; https://doi.org/10.3390/molecules28093892 - 5 May 2023
Cited by 8 | Viewed by 2398
Abstract
Transition-metal-doped boron nanoclusters exhibit unique structures and bonding in chemistry. Using the experimentally observed seashell-like borospherenes C2 B28−/0 and Cs B29− as ligands and based on extensive first-principles theory calculations, we predict herein a series of novel [...] Read more.
Transition-metal-doped boron nanoclusters exhibit unique structures and bonding in chemistry. Using the experimentally observed seashell-like borospherenes C2 B28−/0 and Cs B29− 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 C2 Sc@B28− (1), C2 Ti@B28 (2), C2 V@B28+ (3), and Cs V@B292− (4) which, as the global minima of the complex systems, turn out to be the boron analogues of dibenzenechromium D6h Cr(C6H6)2 with two B12 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(C6H6)2, these endohedral seashell-like complexes follow the 18-electron rule in bonding patterns (1S21P61D10), rendering spherical aromaticity and extra stability to the systems. Full article
(This article belongs to the Special Issue Aromatic Inorganic and Metallic Compounds)
►▼ Show Figures

Figure 1

12 pages, 2366 KB  
Article
Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?
by Ranita Pal and Pratim Kumar Chattaraj
Molecules 2022, 27(24), 8683; https://doi.org/10.3390/molecules27248683 - 8 Dec 2022
Cited by 2 | Viewed by 2126
Abstract
A density functional theory study is performed to determine the stability and bonding in the neon dimer inside the B30N30 fullerene cage, the fluxional B40 cage, and within non-fluxional cages such as B12N12 and C60 [...] Read more.
A density functional theory study is performed to determine the stability and bonding in the neon dimer inside the B30N30 fullerene cage, the fluxional B40 cage, and within non-fluxional cages such as B12N12 and C60. The nature of bonding in the Ne2 encapsulated B40 is compared with the that in other cages in an attempt to determine whether any possible alterations are brought about by the dynamical nature of the host cage apart from the associated confinement effects. The bonding analysis includes the natural bond order (NBO), Bader’s Atoms-in-Molecules electron density analysis (AIM), and energy decomposition analysis (EDA), revealing the non-covalent nature of the interactions between the Ne atoms and that between the Ne and the cage atoms. The formation of all the Ne2@cage systems is thermochemically unfavourable, the least being that for the B30N30 cage, which can easily be made favourable at lower temperatures. The Ne-Ne distance is lowest in the smallest cage and increases as the cage size increase due to steric relaxation experienced by the dimer. The dynamical picture of the systems is investigated by performing ab initio molecular dynamics simulations using the atom-centred density matrix propagation (ADMP) technique, which shows the nature of the movement of the dimer inside the cages, and by the fact that since it moves as a single entity, a weak bonding force holds them together, apart from their proven kinetic stability. Full article
(This article belongs to the Special Issue New Boron Chemistry: Current Advances and Future Prospects)
►▼ Show Figures

Figure 1

11 pages, 4290 KB  
Article
A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&Bm and An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)
by Peng Li, Jingbo Wei, Hao Wei, Kerong Wang, Jizhou Wu, Yuqing Li, Wenliang Liu, Yongming Fu, Feng Xie and Jie Ma
Molecules 2022, 27(18), 6047; https://doi.org/10.3390/molecules27186047 - 16 Sep 2022
Cited by 6 | Viewed by 2538
Abstract
A series of exohedral actinide borospherenes, An&Bm, and endohedral borospherenes, An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40), have been characterized by density functional theory calculations. The electronic structures, chemical bond [...] Read more.
A series of exohedral actinide borospherenes, An&Bm, and endohedral borospherenes, An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40), have been characterized by density functional theory calculations. The electronic structures, chemical bond topological properties and spectra have been systematically investigated. It was found that An@Bn is more stable than An&Bn in terms of structure and energy, and UB36 in an aqueous solution is the most stable molecular in this research. The IR and UV-vis spectra of An&Bm and An@Bn are computationally predicted to facilitate further experimental investigations. Charge-transfer spectroscopy decomposes the total UV-Vis absorption curve into the contributions of different excitation features, allowing insight into what form of electronic excitation the UV–Vis absorption peak is from the perspective of charge transfer between the An atoms and borospherenes. Full article
(This article belongs to the Special Issue Advances in the Theoretical and Computational Chemistry)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying article 1-50 on page 1 of 1.
Back to TopTop