Search results for "VIBRATION"

Structure and IR Spectroscopic Properties of HNCO Complexes with SO

2021

FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2, B3LYPD3, B2PLYPD3 levels of theory with the 6-311++G(3df,3pd) basis set. Five stable 1:1 HNCO⋯SO2 complexes were found. Three of them contain a weak N-H⋯O hydrogen bond, whereas two other structures are stabilized by van der Waals interactions. The analysis of the HNCO/SO2/Ar spectra after deposition indicates that mostly the 1:1 hydrogen-bonded complexes are present in argon matrices, with a small amount of the van de…

Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. II : Vibrational Overtone Excitations

2019

Structural changes of glycolic acid (GA) complex with nitrogen induced by selective overtone excitation of the νOH mode were followed in argon matrices using FTIR spectroscopy. For the most stable SSC1 complex present in different trapping sites directly upon deposition site, selective changes in the νOH region were achieved upon near-infrared irradiation. Simultaneously, new conformers of the GA…N2 complex were formed, giving rise to several sets of bands in the νOH and νC=O regions of the spectra. Both position and intensity of new absorptions appeared to be highly sensitive on the wavelength of radiation used, as well as on the annealing of the matrix. Based on theoretical calculations a…

Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. I : Structures and Thermal Effects

2019

Molecular complexes between glycolic acid and nitrogen were studied in a low-temperature argon matrix with FTIR spectroscopy, and supported by MP2 and BLYPD3 calculations. The calculations indicate 11 and 10 stable complex structures at the MP2 and BLYPD3 levels of theories, respectively. However, only one hydrogen-bonded complex structure involving the most stable SSC conformer of glycolic acid was found experimentally, where the nitrogen molecule is bound with the carboxylic OH group of the SSC conformer. The complex shows a rich site structure variation upon deposition of the matrix in different temperatures and upon annealing experiments, which provide interesting prospects for site-sel…

Formation and growth of palladium nanoparticles inside porous poly(4-vinyl-pyridine) monitored by operando techniques: The role of different reducing…

2017

In this work we followed the formation of palladium nanoparticles, starting from palladium (II) acetate precursor, inside a poly(4-vinylpyridine-co-divinylbenzene) polymer in presence of different reducing agents. The formation and growth of palladium nanoparticles in presence of H-2 was followed as a function of temperature by simultaneous XANES-SAXS techniques, coupled with DRIFT spectroscopy in operando conditions. It was found that the pyridyl functional groups in the polymer plays a fundamental role in the stabilization of the palladium (II) acetate precursor, as well as in the stabilization of the palladium nanoparticles. The effect of a thermal treatment in alcohol (ethanol and 2-pro…

Retinal Microcirculation in Type 1 Diabetic Patients With and Without Peripheral Sensory Neuropathy

2014

In patients with diabetes mellitus (DM), early retinal microvascular alterations can be observed even before the clinical diagnosis of diabetic retinopathy. This study aimed to investigate morphological and functional changes in retinal microvascular blood flow in type 1 diabetic patients with and without peripheral neuropathy (PNP) as compared to nondiabetic controls. Retinal microvascular blood flow (RBF) was assessed using scanning laser Doppler flowmetry (Heidelberg Retina Flowmeter, Heidelberg Engineering, Germany) before and after stimulation with flicker light. PNP was assessed using the neuropathy disability score (NDS) and by the evaluation of the vibration perception threshold (V…

IR Bandshapes of Intramolecularly H-Bonded Systems II. 2,4-Dibromophenol

1984

A detailed quantitative study of the IR bandshape of the ϑs(OH) vibration of 2,4-dibromophenol in a series of solvents is presented.A distinct dependence of band positions, shape parameters, correlation functions and correlation times from solvent polarity has been found.The contribution of various shaping mechanisms to the profile is discussed.

Dynamics of Metal Centers Monitored by Nuclear Inelastic Scattering

2005

Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal center. Recent applications to iron-sulfur proteins, to iron(II) spin crossover complexes and to tin-DNA complexes are discussed. Special emphasis is given to the combination of nuclear inelastic scattering and density functional calculations.

The Syntheses and Vibrational Spectra of 16O- and 18O-Enriched cis-MO2 (M=Mo, W) Complexes

2018

In this contribution, we report convenient synthetic approaches for obtaining 16O/18O‐enriched dioxidometalVI complexes, MO2(L) (W, Mo), with a linear, tetradentate amine phenolate ligand N,N′‐dimethyl‐N,N′‐bis(2‐hydroxy‐3,5‐dimethylbenzyl)ethylenediamine (H2L) and describe their characterization by IR and Raman spectroscopy complemented by DFT computational analysis. The isotopologues of WO2(L) were made of tungstenVI trisglycolate W(eg)3 (eg=1,2‐ethanediolate dianion) and ligand H2L in the presence of either H2[16O] or H2[18O], whereas Mo16O2(L) was made using Na2MoO4⋅2H2O which was converted to Mo18O2(L) by oxido substitution using H2[18O]. The complementary IR and Raman analyses show th…

The Syntheses and Vibrational Spectra of 16 O- and 18 O-Enriched cis -MO2 (M=Mo, W) Complexes

2018

Dynamic Stabilization of the Ligand-Metal Interface in Atomically Precise Gold Nanoclusters Au68 and Au144 Protected by meta-Mercaptobenzoic Acid

2017

Ligand-stabilized, atomically precise gold nanoclusters with a metal core of a uniform size of just 1-3 nm constitute an interesting class of nanomaterials with versatile possibilities for applications due to their size-dependent properties and modifiable ligand layers. The key to extending the usability of the clusters in applications is to understand the chemical bonding in the ligand layer as a function of cluster size and ligand structure. Previously, it has been shown that monodispersed gold nanoclusters, stabilized by meta-mercaptobenzoic acid (m-MBA or 3-MBA) ligands and with sizes of 68-144 gold atoms, show ambient stability. Here we show that a combination of nuclear magnetic reson…