Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ti12C68: A stable T h -symmetry hollow cage.

ABSTRACT: A stable T h -symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1 cm-1-1423.9 cm-1. There are no imaginary frequencies, showing its kinetic stability. Ab initio molecular dynamics simulations demonstrate that the topological structure of cage-like Ti12C68 cluster was well maintained when the effective temperature is up to 1139 K. The natural bond orbitals analysis shows that the d orbit of Ti atoms form four ? bonds with the neighboring four carbon atoms in each TiC13 subunit playing an important role in the cluster stability. The molecular frontier orbitals analysis indicates that Ti12C68 cage has a narrow HOMO-LUMO gap with metal-like property. It would be expected to enrich the species of hollow metal carbide clusters.

SUBMITTER: Ai LY

PROVIDER: S-EPMC5843587 | biostudies-other | 2018 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ti12C68: A stable T h -symmetry hollow cage.

Ai Ling-Yan LY Zhao Hui-Yan HY Ma Hong-Man HM Wang Jing J Liu Ying Y

Scientific reports 20180308 1

A stable T h -symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1 cm-1-1423.9 cm-1. There are no imaginary frequencies, showing its kinetic stability. Ab initio molecular dynamics simulations demonstrate that the topological s ...[more]

PMID: 29520030

Similar Datasets

Hollow Li20B60 Cage: Stability and Hydrogen Storage.

Project description:A stable hollow Li20B60 cage with D2 symmetry has been identified using first-principles density functional theory studies. The results of vibrational frequency analysis and molecular dynamics simulations demonstrate that this Li20B60 cage is exceptionally stable. The feasibility of functionalizing Li20B60 cage for hydrogen storage was explored theoretically. Our calculated results show that the Li20B60 molecule can adsorb a maximum of 28 hydrogen molecules. With a hydrogen uptake of 8.190 wt% and an average binding energy of 0.336 eV/H2, Li20B60 is a remarkable high-capacity storage medium.

| S-EPMC4830930 | biostudies-literature

Symmetry breaking in self-assembled M4L6 cage complexes.

Project description:Here we describe the phenomenon of symmetry breaking within a series of M4L6 container molecules. These containers were synthesized using planar rigid bis-bidentate ligands based on 2,6-substituted naphthalene, anthracene, or anthraquinone spacers and Fe(II) ions. The planarity of the ligand spacer favors a stereochemical configuration in which each cage contains two metal centers of opposite handedness to the other two, which would ordinarily result in an S4-symmetric, achiral configuration. Reduction of symmetry from S4 to C1 is achieved by the spatial offset between each ligand's pair of binding sites, which breaks the S4 symmetry axis. Using larger Cd(II) or Co(II) ions instead of Fe(II) resulted, in some cases, in the observation of dynamic motion of the symmetry-breaking ligands in solution. NMR spectra of these dynamic complexes thus reflected apparent S4 symmetry owing to rapid interconversion between energetically degenerate, enantiomeric C1-symmetric conformations.

| S-EPMC3696797 | biostudies-other

Anion binding properties of a hollow PdL-cage.

Project description:The hollow [PdL][BArF]2 complex 1 of a tetra-pyridyl (py) ligand (L) has a [Pd(py)4]2+ coordination environment. Addition of coordinating anions resulted in the formation of a neutral species with Pd(py)2(anion)2 coordination environment (12A). These species bind further to the coordinating anions in the order Cl- > N3- > Br- > I- > AcO- with Ka1 : 1 ≤ 414 M-1. With relatively non-coordinating anions 1 remains intact and displays 1 : 2 binding behaviour dominated by the 1 : 1 stoichiometry in the order NO3- (∼105 M-1) » ClO4- and BF4- (∼103 M-1). As evidenced by crystal structure data, DFT calculations and {1H-19F}-HOESY NMR with BF4-, the anions are bound by charge assisted [C-H]+···anion interactions.

| S-EPMC8291284 | biostudies-literature

Food LEGO: Building hollow cage and sheet superstructures from starch.

Project description:The idea of building large structures from small building blocks has had a long history in the human imagination, from the beautifully intricate shells assembled from silica by unicellular algae to the Egyptian pyramids built from stone. Carrying this idea into the food industry has important implications. Here, we introduce a Pickering emulsion platform for building superstructures like hollow cages and sheets using starch granules as building blocks. In food, these superstructures occupy up to six times more space than their constituent parts, thereby delivering a viscosity greater by an order of magnitude than unstructured starch. To achieve this higher viscosity, they use an alternative superstructure mechanism as opposed to the classic swelling mechanism of individual particles. These super-thickeners may reduce calories, cut production costs, and stretch the global food supply, demonstrating how we can design the future by playing with our food.

| S-EPMC10871527 | biostudies-literature

A Water-Stable Boronate Ester Cage.

Project description:The reversible condensation of catechols and boronic acids to boronate esters is a paradigm reaction in dynamic covalent chemistry. However, facile backward hydrolysis is detrimental for stability and has so far prevented applications for boronate-based materials. Here, we introduce cubic boronate ester cages 6 derived from hexahydroxy tribenzotriquinacenes and phenylene diboronic acids with ortho-t-butyl substituents. Due to steric shielding, dynamic exchange at the Lewis acidic boron sites is feasible only under acid or base catalysis but fully prevented at neutral conditions. For the first time, boronate ester cages 6 tolerate substantial amounts of water or alcohols both in solution and solid state. The unprecedented applicability of these materials under ambient and aqueous conditions is showcased by efficient encapsulation and on-demand release of β-carotene dyes and heterogeneous water oxidation catalysis after the encapsulation of ruthenium catalysts.

| S-EPMC10910528 | biostudies-literature

Stable osteosynthesis of cage in cage technique for surgical treatment of proximal humeral fractures.

Project description:BackgroundThe treatment of a displaced proximal humeral fracture is still a matter of controversy. The purpose of this study was to report outcomes at a long-term follow-up after fixation augmentation using peek (polyether-ether-ketone) cage and locking compression plate (LCP).MethodsA total of 27 patients (average age 53.8 years, range 19-86 years) were treated with peek cage and LCP. All of them had a minimum radiographic and clinical follow-up of 1 years. Outcomes were assessed using the Constant-Murley score (CMS), disability of the arm, shoulder and hand (DASH) score. Complications were also recorded during follow-up.ResultsThe average follow-up was 28 months (range 12-48 months). The mean functional outcomes were as follows: CMS, 73.3 (range 61-86); DASH, 45.9 (range 27-68). A total of 4 patients had complications: osteonecrosis developed in one patient, loss of reduction was observed in 1 patient and stiffness was occurred in two patients.ConclusionThe use of peek cage and LCP has been a valuable option in the treatment of proximal humeral fractures. The complication rate was acceptable. Suitable void filler in the proximal humerus for reconstructing the medial column integrity attains mechanical stability in reducing the incidence of the complications.

| S-EPMC8094560 | biostudies-literature

Nb12+—niobespherene: a full-metal hollow-cage cluster with superatomic stability and resistance to CO attack

Project description:ABSTRACT Why one chemical is more stable than another is not always easy to understand. A unified answer for metal clusters has led to the establishment of the superatom concept, which rationalizes the delocalization of electrons; however, cluster stability based on superatom theory has not been confirmed unambiguously for any metal other than the s- and p-blocks of the periodic table of elements. Here, we have prepared pure niobium clusters and observed their reactions with CO under sufficient gas collision conditions. We find prominent inertness of Nb12+, which survives CO attack. Comprehensive theoretical calculation results reveal that the inertness of Nb12+ is associated with its cage structure and well-organized superatomic orbitals, giving rise to energetic superiority among the studied clusters. It is revealed that not only the 5s but also the 4d electrons of Nb delocalize in the cluster and significantly contribute to the superatomic state, resulting in reasonable cage aromaticity. This hollow-cage cluster, which we have called a ‘niobespherene’, provides a clue with regard to designing new materials of all-metal aromaticity and Nb-involved catalysts free of CO poisoning. The reactions of niobium clusters with carbon monoxide find a CO-tolerent full-metal cluster Nb12+ (named niobespherene) which exhibits prominent stability and cage aromaticity and is one of ideal carriers for new catalysts.

| S-EPMC10081918 | biostudies-literature

Indefinitely stable iron(IV) cage complexes formed in water by air oxidation.

Project description:In nature, iron, the fourth most abundant element of the Earth's crust, occurs in its stable forms either as the native metal or in its compounds in the +2 or +3 (low-valent) oxidation states. High-valent iron (+4, +5, +6) compounds are not formed spontaneously at ambient conditions, and the ones obtained synthetically appear to be unstable in polar organic solvents, especially aqueous solutions, and this is what limits their studies and use. Here we describe unprecedented iron(IV) hexahydrazide clathrochelate complexes that are assembled in alkaline aqueous media from iron(III) salts, oxalodihydrazide and formaldehyde in the course of a metal-templated reaction accompanied by air oxidation. The complexes can exist indefinitely at ambient conditions without any sign of decomposition in water, nonaqueous solutions and in the solid state. We anticipate that our findings may open a way to aqueous solution and polynuclear high-valent iron chemistry that remains underexplored and presents an important challenge.

| S-EPMC5253674 | biostudies-literature

A lightweight thermally insulating and moisture-stable composite made of hollow silica particles.

Project description:Thermal insulation materials are highly desirable for several applications ranging from building envelopes to thermal energy storage systems. A new type of low-cost insulation material called hollow silica particles (HSPs) was recently reported. The present work presents an HSP-based stand-alone composite that has very low thermal conductivity and is highly stable to moisture.

| S-EPMC9121439 | biostudies-literature

Switching porosity of stable triptycene-based cage via solution-state assembly processes.

Project description:It is a great challenge to tune the porosity of porous materials. As most porous organic cages are soluble, solution processability can be a possible way to regulate the porosity of such materials. Herein, a triptycene-based cage (TC) is demonstrated to be stable in acid, base or boiling water. Meanwhile, its porosity can be tuned by adjusting the solution-state assembly processes. TC molecules crystallized slowly from solution exhibit nearly no porosity to nitrogen (off-state). While, after rapid precipitating from methanol/dichloromethane solution, the obtained TC (TC-rp) is in a porous state and exhibit a high BET surface area of 653 m2 g-1 (on-state).

| S-EPMC9050043 | biostudies-literature