Noncovalent interactions and properties of host–guest systems based on C82/C82Gd bucky-balls and symmetry broken nanohoop TP-[11]CPP

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(9)

Published: March 4, 2025

The nanoscale host–guest interactions between a symmetry broken carbonaceous nanohoop TP-[11]cycloparaphenylene (TP-[11]CPP) and endohedral metallofullerene (EMF) C82Gd were explored by using density functional theory calculations. geometry mutual-matching TP-[11]CPP is perfect, the two main configurations of TP-[11]CPP@C82Gd complexes could be formed spontaneously with high binding energies. Interestingly, position Gd atom in C82 cage can adjusted its external host molecule. strength depends on structure host, but thermodynamics decided fullerene cage. selective empty from mixture EMF discussed standard Boltzmann expression statistical thermodynamics. In addition, FT-IR UV–visible spectra are simulated, noncovalent interaction regions investigated based electron reduced gradient, magnetic susceptibility preliminarily investigated, which may helpful for deep understanding present systems future. It anticipated that such theoretical calculation regarding to nanosize structures would driven force developments novel nanohoop@EMF materials, nonchromatographic separation even nano single molecular electret devices.

Language: Английский

---

Post-modulation of layer-by-layer assemblies coordinated by a catalytic dose of fullerene derivatives without external fields

Nature Communications, Journal Year: 2025, Volume and Issue: 16(1)

Published: March 7, 2025

Molecular assembly has attracted wide attention in chemistry, condensed physics, molecular electronics, and materials sciences. However, it remains a great challenge to perform post-modulation on the assembled structures without aid of externally applied fields. Herein, we demonstrate combined full-weak-bonded interaction fullerene-derivative strategy achieve layer-by-layer with precision 5.0 Å. In absence external fields, fullerene derivative exhibits long-range boost modulation assembly. Benefiting from that, catalytic dose is able modulate large area assembly, reminiscent catalyst chemical reactions. This work provides an efficient flexible approach for catalysis precise

Language: Английский

---

Macrocyclic meta-Carborane Hexamer. Evaluation of Aromatic Characteristics As a Cluster-Based Analog to Phenyl-Bridged Macrocyclic Structures

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Envisaging cluster-based aggregates of larger phenyl-bridged macrocyclic structures enables evaluation resemblance and differences between planar- spherical building blocks towards novel synthetic target architectures for molecular materials.

Language: Английский

---

Some Open Mathematical Problems on Fullerenes

Journal of Chemical Information and Modeling, Journal Year: 2025, Volume and Issue: unknown

Published: March 10, 2025

Fullerenes are hollow carbon molecules where each atom is connected to exactly three other atoms, arranged in pentagonal and hexagonal rings. Mathematically, they can be combinatorially modeled as planar, 3-regular graphs with facets composed only of pentagons hexagons. In this work, we outline a few the many open questions about fullerenes, beginning problem generating fullerenes randomly. We then introduce an infinite family on which generalized Stone–Wales operation inapplicable. Furthermore, present numerical insights into graph invariant, called character fullerene, derived from its adjacency degree matrices. As supported by results, descriptor may lead new method for linear enumeration all fullerenes.

Language: Английский

---

Multifunctional Supramolecular Polymers

Multifunctional Materials, Journal Year: 2025, Volume and Issue: unknown, P. 105 - 132

Published: March 28, 2025

---