Search results for "OTU"
showing 10 items of 2539 documents
Efficient Modeling of NMR Parameters in Carbon Nanosystems
2015
Rapid growth of nanoscience and nanotechnology requires new and more powerful modeling tools. Efficient theoretical modeling of large molecular systems at the ab initio and Density Functional Theory (DFT) levels of theory depends critically on the size and completeness of the basis set used. The recently designed variants of STO-3G basis set (STO-3Gel, STO-3Gmag), modified to correctly predict electronic and magnetic properties were tested on simple models of pristine and functionalized carbon nanotube (CNT) systems and fullerenes using the B3LYP and VSXC density functionals. Predicted geometries, vibrational properties, and HOMO/LUMO gaps of the model systems, calculated with typical 6-31G…
Carbon Nanotubes Conjugated with Triazole-Based Tetrathiafulvalene-Type Receptors for C60 Recognition
2019
Fullerene receptors prepared by a twofold CuI -catalyzed azide-alkyne cycloaddition (CuAAC) reaction with -extended tetrathiafulvalene (exTTF) have been covalently linked to singlewalled carbon nanotubes (SWCNTs) and multi-walled carbon nanotubes (MWCNTs). The nanoconjugates obtained were characterized by several analytical, spectroscopic and microscopic techniques (TEM, FTIR, Raman, TGA and XPS), and evaluated as C60 receptors by UV-Vis spectroscopy. The complexation between the exTTF-triazole receptor in the free state and C60 was also studied by UV-Vis and 1 H NMR titrations, and compared with analogous triazole-based tweezer-type receptors containing the electron-acceptor 11,11,12,12-t…
ChemInform Abstract: Covalently Supported Ionic Liquid Phases: An Advanced Class of Recyclable Catalytic Systems
2016
In this review, the most recent advances in the synthesis and catalytic applications of covalently supported ionic liquid (IL) phases will be discussed. This class of recyclable catalytic materials is based on the covalent attachment of several types of ammonium salts, usually imidazolium, but also thiazolium, triazolium, and pyrrolidinium salts, on the surface of different supports, for example, silica, periodic mesoporous organosilica, polystyrene, magnetic-based materials, carbon nanotubes (NTs), halloysite NTs, polyhedral oligomeric silsesquioxane (POSS), and fullerenes. Moreover, poly(ionic liquid) materials, in which the IL-based structure also acts as a support, will be considered. T…
3 He NMR: from free gas to its encapsulation in fullerene
2013
The (3)He nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@Cn), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of (3)He nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical (3)He results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. (3)H…
Effect of packing on the cluster nature of C nanotubes: An information entropy analysis
2007
The possibility of the existence of single-wall carbon nanotubes (SWNTs) in organic solvents in the form of clusters is discussed. A theory is developed based on a bundlet model for clusters, which enables describing the distribution function of clusters by size. Comparison of the calculated values of solubility with experiments would permit obtaining energetic parameters characterizing the interaction of an SWNT with its surrounding, in a solid or solution. Fullerenes and SWNTs are unique objects, whose behaviour in many physical situations is characterized by remarkable peculiarities. Peculiarities in solutions show up first in that fullerenes and SWNTs represent the only soluble forms of…
Probing Laser Plasma Dynamics Using High-Order Harmonics Generation in Carbon-Containing Nanomaterials
2021
We study high-order harmonics generation from plasmas generated from graphite, fullerenes, carbon nanotubes, carbon nanofibers, diamond nanoparticles, and graphene. Our approach utilizes a heating nanosecond laser pulse to produce plasmas that serve as the media for high harmonic generation from a subsequent driven femtosecond laser pulse. High harmonics are generated at different time delays following the plasma formation, which allows us to analyze the spreading of species with different masses. We analyze the harmonic yields from species of single carbon atom, 60 atoms (fullerene), 106 atoms (diamond nanoparticles), 109 atoms (CNTs and CNFs), and even much larger species of graphene shee…
Formation and transformation of carbon nanoparticles under electron irradiation.
2004
This article reviews the phenomena occurring during irradiation of graphitic nanoparticles with high–energy electrons. A brief introduction to the physics of the interaction between energetic electrons and solids is given with particular emphasis on graphitic materials. Irradiation effects are discussed, starting from microscopic mechanisms that lead to structural alterations of the graphite lattice. It is shown how random displacements of the atoms and their subsequent rearrangements eventually lead to topological changes of the nanoparticles. Examples are the formation of carbon onions, morphological changes of carbon nanotubes, or the coalescence of fullerenes or nanotubes under electron…
Non-conventional methods and media for the activation and manipulation of carbon nanoforms
2013
Very often, chemical transformations require tedious and long procedures, which, sometimes, can be avoided using alternative methods and media. New protocols, enabling us to save time and solvents, allow us also to explore new reaction profiles. This Tutorial Review focuses on the physical and chemical behavior of carbon nanoforms, CNFs (fullerenes, nanotubes, nanohorns, graphene, etc.) when non-conventional methods and techniques, such as microwave irradiation, mechano-chemistry or highly ionizing radiations are employed. In addition, the reactivity of CNFs in non-conventional media such as water, fluorinated solvents, supercritical fluids, or ionic liquids is also discussed.
Cluster Origin of the Solubility of Single-Wall Carbon Nanotubes
2005
The possibility of the existence of single-wall carbon nanotubes (SWNT) in organic solvents, in the form of clusters containing a number of SWNTs, is discussed. A theory is developed based on a bundletmodel for clusters, which enables describing the distribution function of clusters by size. Comparison of the calculated values of solubility with experimental data would permit obtaining energetic parameters characterizing the interaction of an SWNT with its surrounding in a solid phase or solution. Fullerenes and SWNTs are unique objects, whose behavior in many physical situations is characterized by remarkable peculiarities. Peculiarities in solutions show up in that fullerenes and SWNTs re…
Pleurotus eryngii var. thapsiae var. nov. from Sicily
2002
Field investigation in the Sicilian territory allowed the study of Pleurotus eryngii basidiomata growing in association with Thapsia garganica. The evaluation of morphological, ecological, distribution and isozyme, and PCR-RAPD data together with a revision of Bresadola's herbarium specimens kept in the Herbarium Botanische Staatssamlung (M) led to the description of a new variety, Pleurotus eryngii var. tahpsiae var. nov.