Search results for " Spectroscopy"

Chemical modification of carbon nanomaterials (SWCNTs, DWCNTs, MWCNTs and SWCNHs) with diphenyl dichalcogenides

2015

Control over chemical functionalization is a crucial point in the field of nanotechnology. Herein, we present the covalent functionalization of several carbon nanoforms (single-walled carbon nanotubes, double-walled carbon nanotubes, multi-walled carbon nanotubes and carbon nanohorns) by means of diphenyl dichalcogenides. These ones show different reactivity to the nanomaterials and are able to modify their electronic properties depending on the electronegativity of the functionalizing heteroatom. Theoretical calculations were also performed to support the experimental results. All the modified structured nanocarbons were thoroughly characterized by TGA Raman, XPS, UV/Vis/nIR, IR and TEM te…

Chemical Reaction Monitoring Using Zero-Field Nuclear Magnetic Resonance Enables Study of Heterogeneous Samples in Metal Containers

2020

Abstract We demonstrate that heterogeneous/biphasic chemical reactions can be monitored with high spectroscopic resolution using zero‐field nuclear magnetic resonance spectroscopy. This is possible because magnetic susceptibility broadening is negligible at ultralow magnetic fields. We show the two‐step hydrogenation of dimethyl acetylenedicarboxylate with para‐enriched hydrogen gas in conventional glass NMR tubes, as well as in a titanium tube. The low frequency zero‐field NMR signals ensure that there is no significant signal attenuation arising from shielding by the electrically conductive sample container. This method paves the way for in situ monitoring of reactions in complex heteroge…

Fluorination of Cu(001) Surface by C60F48 Molecule Adsorption

2019

Copper surface functionalization by defluorination of C60F48 molecules with submonolayer and monolayer coverages on the Cu(001) crystal is studied by X-ray photoelectron spectroscopy. At room tempe...

Syntheses, crystal structures, and magnetic properties of metal-organic hybrid materials of Mn(II)/Co(II): three-fold interpenetrated alpha-polonium-…

2014

Three new 1,4-phenylenediacrylate bridged Mn(II) and Co(II) complexes of molecular formulas {[Mn2(ppda)(phen)4(H2O)2](ppda)2(H2O)} (1), {[Co(ppda)- (dpyo)(H2O)3]·4(H2O)}n (2), and {[Co(ppda)(bpe)]·(0.5H2O)}n (3) [ppda = 1,4- phenylenediacrylate; phen = 1,10-phenanthroline; dpyo = 4,4′-dipyridyl N,N′-dioxide; bpe = 1,2-bis(4-pyridyl)ethane] have been synthesized and characterized by elemental analysis, IR spectra, single-crystal X-ray diffraction studies, and low-temperature magnetic measurements. The structural determination reveals that complex 1 is a discrete dinuclear species, 2 is a 1D polymeric chain, while 3 is a three-fold interpenetrated α-polonium network. Hydrogen-bonding interact…

Vibronic Relaxation Pathways in Molecular Spin Qubit Na9[Ho(W5O18)2]·35H2O under Pressure

2023

In order to explore how spectral sparsity and vibronic decoherence pathways can be controlled in a model qubit system with atomic clock transitions, we combined diamond anvil cell techniques with synchrotron-based far infrared spectroscopy and first-principles calculations to reveal the vibrational response of Na9[Ho(W5O18)2]·35H2O under compression. Because the hole in the phonon density of states acts to reduce the overlap between the phonons and f manifold excitations in this system, we postulated that pressure might move the HoO4 rocking, bending, and asymmetric stretching modes that couple with the MJ = ±5, ±2, and ±7 levels out of resonance, reducing their …

Green synthesis of Pd@graphene nanocomposite: Catalyst for the selective oxidation of alcohols

2016

Abstract Due to their excellent physicochemical properties and synergistic effect, graphene metallic NPs based nanocomposites have gained significant attention in various technological fields including catalysis. Here we demonstrate a single pot, facile and environmental friendly synthesis of catalytically active palladium(Pd)@graphene nanocomposites (SP-HRG-Pd) by the simultaneous reduction of graphene oxide (GRO) and PdCl 2 using Salvadora persica L. (miswak) root extract (RE) as bioreductant. The synthesis of SP-HRG-Pd was confirmed by various spectroscopic and microscopic techniques, including ultraviolet–visible (UV–vis), Fourier-transform infrared (FT-IR), Raman and X-ray photoelectro…

Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2

2016

The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the complete active space self-consistent field (CASSCF) and the complete active space second-order perturbation theory (CASPT2) methods: (i) CASSCF optimized structures and energies corrected with the CASPT2 method at the CASSCF geometries and (ii) CASPT2 optimized geometries and energies. A direct comparison between these strategies is drawn, yielding qualitatively similar results within a static framework. A number of analyses are performed to assess t…

FT-IR spectroscopy studies of the breast cancer cell composition changes induced by Au-BSA nanoclusters

2016

Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy.

2014

First-principles Raman spectra have been computed for several new vaterite structural models that have been recently proposed, and compared with spectra recorded on a set of biogenic, geological and synthetic samples. This set includes new measurements collected on Herdamania momus spicules (Great Barrier Reef, Queensland, Australia), which are known to have purity and crystallinity that are higher than for other biogenic samples. Overall, due to the close structural connection between the various models, the computed Raman spectra are found to be broadly similar. However, the spectra obtained for the two most stable models (monoclinic C2 and trigonal P3221, corresponding to two different p…

Femtosecond polarization spectroscopy in molecular gas mixtures: Macroscopic interference and concentration measurements

2000

0021-9606; Raman-induced polarization spectroscopy (RIPS) experiments combined with homodyne detection have been conducted with a femtosecond laser at room temperature and low pressure (p < 2 atm) in CO2-N2 mixtures as well as in air (O2-N2 mixtures). Each molecule of the mixture produces its own time-dependent signal, measured as a series of recurring transients. Macroscopic interference is observed when transients of both molecules overlap in the time domain. This interference leads to a large modification of the signal, which is well reproduced by calculations. The total signal recorded in CO2-N2 or O2-N2 mixtures of known concentration is analyzed in order to measure the polarizability …