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Phenylene segments of zigzag carbon nanotubes synthesized by metal-mediated dimerization.

ABSTRACT: Well-studied cycloparaphenylenes (CPPs) correspond to the simplest segments of armchair CNTs, whereas the corresponding macrocyclic oligophenylene strip of zigzag CNTs is still missing. Herein, we present two series of conjugated macrocycles (CM2PP and CN2PP) containing two meta-phenylene or 2,7-naphthylene units facing each other in the strip. CM2PP and CN2PP can be regarded as the shortest cyclic primitive segments of zigzag CNTs. They were synthesized by gold-mediated dimerization and unambiguously characterized. They adopted the tubular structures and can further pack into one-dimensional supramolecular nanotubes. In particular, the supramolecular nanotube of CM2P4P mimics the CNT(9, 0) structure. Structural analysis and theoretical calculation accounted for the reduced ring strain in CM2PPs and CN2PPs. CM2PPs and CN2PPs exhibited a large optical extinction coefficient and high photoluminescence quantum yield. CN2P8P can accommodate fullerene C₆₀, forming a Saturn-like C₆₀@CN2P8P complex, a mimic structure of zigzag CNT peapods.

SUBMITTER: Chen XW

PROVIDER: S-EPMC8826628 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature

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Phenylene segments of zigzag carbon nanotubes synthesized by metal-mediated dimerization.

Chen Xuan-Wen XW Chu Ke-Shan KS Wei Rong-Jing RJ Qiu Zhen-Lin ZL Tang Chun C Tan Yuan-Zhi YZ

Chemical science 20220107 6

Well-studied cycloparaphenylenes (CPPs) correspond to the simplest segments of armchair CNTs, whereas the corresponding macrocyclic oligophenylene strip of zigzag CNTs is still missing. Herein, we present two series of conjugated macrocycles (CM2PP and CN2PP) containing two <i>meta</i>-phenylene or 2,7-naphthylene units facing each other in the strip. CM2PP and CN2PP can be regarded as the shortest cyclic primitive segments of zigzag CNTs. They were synthesized by gold-mediated dimerization and ...[more]

PMID: 35282620

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Project description:Equilibrium molecular dynamics (EMD) simulations have been performed to investigate the structural analysis and thermal conductivity (λ) of semiconducting (8,0) and metallic (12,0) zigzag single-walled carbon nanotubes (SWCNTs) for varying ±γ(%) strains. For the first time, the present outcomes provide valuable insights into the relationship between the structural properties of zigzag SWCNTs and corresponding thermal behavior, which is essential for the development of high-performance nanocomposites. The radial distribution function (RDF) has been employed to assess the buckling and deformation understandings of the (8,0) and (12,0) SWCNTs for a wide range of temperature T(K) and varying ±γ(%) strains. The visualization of SWCNTs shows that the earlier buckling and deformation processes are observed for semiconducting SWCNTs as compared to metallic SWCNTs for high T(K) and it also evident through an abrupt increase in RDF peaks. The RDF and visualization analyses demonstrate that the (8,0) SWCNTs can more tunable under compressive than tensile strains, however, the (12,0) zigzag SWCNTs indicate an opposite trend and may tolerate more tensile than compressive strains. Investigations show that the tunable domain of ±γ(%) strains decreases from (-10%≤ γ ≤+19%) to (-5%≤ γ ≤+10%) for (8,0) SWCNTs and the buckling process shifts to lower ±γ(%) for (12,0) SWCNTs with increasing T(K). For intermediate-high T(K), the λ(T) of (12,0) SWCNTs is high but the (8,0) SWCNTs show certainly high λ(T) for low T(K). The present λ(T, ±γ) data are in reasonable agreement with parts of previous NEMD, GK-HNEMD data and experimental investigations with simulation results generally under predicting the λ(T, ±γ) by the ∼1% to ∼20%, regardless of the ±γ(%) strains, depending on T(K). Our simulation data significantly expand the strain range to -10% ≤ γ ≤ +19% for both zigzag SWCNTs, depending on temperature T(K). This extension of the range aims to establish a tunable regime and delve into the intrinsic characteristics of zigzag SWCNTs, building upon previous work.

Project description:In this research, the synergistic antiviral effects of carbon nanotubes (CNTs) and metal oxides (MO) in the form of novel hybrid structures (MO-CNTs) are presented. Raw CNTs, Ni(OH)2, Fe2O3 and MnO2, as well as Ni(OH)2-CNT, Fe2O3-CNT and MnO2-CNT were explored in this study against Escherichia. coli MS2 bacteriophage, which was used as a virus surrogate. The nano particles were synthesized and characterized using field emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM), particle size analysis, Fourier-transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD). Kinetic parameters such as the LD50 (lethal dose to kill 50% of the population), T50 and T80 (time taken to kill 50% and 80% of the population), SGR (specific growth rate) and IRD (initial rate of deactivation of the population) were also studied to examine the antiviral efficacy of these nanomaterials. Among all the nanomaterials, Ni(OH)2-CNT was the most effective antiviral agent followed by Fe2O3-CNT, MnO2-CNT, raw CNTs, Ni(OH)2, Fe2O3 and MnO2. When comparing the metal oxide-CNTs to the raw CNTs, the average enhancement was 20.2%. The average antiviral activity enhancement of the MO-CNTs were between 50 and 54% higher than the MO itself. When compared to the raw CNTs, the average enhancement over all the MO-CNTs was 20.2%. The kinetic studies showed that the LD50 of Ni(OH)2-CNT was the lowest (16µg/mL), which implies that it was the most toxic of all the compounds studied. The LD50 of Ni(OH)2, Fe2O3 and MnO2 were 17.3×, 14.5× and 10.8× times greater than their corresponding hybrids with the CNTs. The synergistic mechanism involved the entrapment of phage viruses by the nano structured CNTs leading to structural damage along with toxicity to phage from the release of MO ions. The metal oxide-CNT nano hybrids developed in this project are promising candidates in applications such as antiviral coatings, nanocomposites, adsorbents and as components of personal protection gears.

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Phenylene segments of zigzag carbon nanotubes synthesized by metal-mediated dimerization.

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Phenylene segments of zigzag carbon nanotubes synthesized by metal-mediated dimerization.

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