Search results for "Spectroscopy"

Ab initio calculations on the molecular structure of fluorocyanopolyynes

1998

Abstract The molecular structure of the first three members of the fluorocyanopolyynes was studied by ab initio Hartree-Fock calculations with a polarized double zeta basis set and at MP2 level with the same basis set. Alternating triple and single bonds were found; a theoretical estimate of rotational constants and dipole moments was performed and a comparison with the available experimental data was made. An analysis of the theoretical vibrational frequencies of the title compounds was carried out.

Experimental Investigations and Ab Initio Studies of Tellurium(II) Dithiolates, Te(SR)2

1999

The reaction between Te(O(i)Pr)(4) and HSR offers a new and effective route to tellurium dithiolates, Te(SR)(2). Te(S(i)Pr)(2) (1) and Te(S(t)Bu)(2) (2) are stable compounds whereas Te(SPh)(2) (3) slowly decomposes at room temperature to give Te and Ph(2)S(2). IR spectra of 1-3 and ab initio calculations (HF/3-21G(d) and MP2 with double-zeta polarization effective core potential basis set) show nu(as)(Te-S) and nu(s)(Te-S) to be around 340 and 380 cm(-)(1), respectively. UV spectra exhibit similar lambda(max) (346-348 nm) for all three compounds, with the greater extinction coefficient of 3 accounting for its different and more intense color. Analysis of the molecular orbitals of the model …

Complexes of organometallic compounds XXVIII. The solution chemistry of bis(acetylacetone)ethylenediimine adducts of organotin(IV) halides

1971

Abstract The nature of methanol solutions of a series of bis(acetylacetone)ethylenediimine adducts of organotin(IV) halides has been studied by electronic and PMR spectroscopy and by osmometry and conductivity. Effectively complete dissociation to the free ligand and solvated organotin(IV) halide moieties is inferred.

Supramolecular assembly using helical peptides

1997

Abstract We investigated supramolecular assemblies of various hydrophobic helical peptides. The assemblies were formed at the air/water interface or in aqueous medium. The hexadecapeptide, Boc-(Ala-Aib)8-OMe (BA16M), was reported to take α-helical structure by X-ray analysis. Several derivatives were prepared, which have the repeating sequence of Ala-Aib, Lys(Z)-Aib or Leu-Aib, or have the terminal chemically modified. CD spectra of the peptides indicated helical conformation in ethanol solution. The surface pressure-area isotherms of the peptide monolayers showed an inflection at the surface area corresponding to the cross section along the helix axis, and the monolayers were collapsed by …

Quantitative phase analysis and thickness measurement of surface-oxide layers in metal and alloy powders by the chemical-granular method

1998

The principles of the chemical-granular analysis of metal and alloy powders are reviewed and the results are compared with those provided by the spectroscopic analytical techniques XPS, AES and SIMS, including ion etching in their depth-profiling mode, when they are applied to the same materials. Several examples are analysed and it is shown that the chemical-granular method alone can provide the very same information as depth profiling. However, it is averaged over a macroscopic powder sample in contrast to one or a few single particles. Nevertheless, it is the combination of the chemical-granular and depth-profiling analyses that really provides an unparalleled description in quantitative…

Characterization of Pumice-Supported Ag–Pd and Cu–Pd Bimetallic Catalysts by X-Ray Photoelectron Spectroscopy and X-Ray Diffraction

1999

Bimetallic Ag–Pd and Cu–Pd catalysts supported on pumice have been prepared in order to be used in the selective hydrogenation of dienes. The catalysts were obtained by the classical impregnation method and in the case of the Cu–Pd system also by organometallic precursors. They were analysed by X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). XPS allowed us to determine the surface distribution and chemical state of the two elements; XRD yielded the lattice parameters and allowed us to establish the possible formation of alloys. The two bimetallic systems behave differently. In the case of the Ag-Pd catalysts, Pd particles covered by silver atoms along with highly dispers…

The structure of pumice: An XPS and27Al MAS NMR study

1992

In order to investigate the surface structure of pumice, an amorphous aluminosilicate, samples of pumice and of standards of silica and alumina have been studied by x-ray photoelectron spectroscopy (XPS). The effect of a mild acid leaching was also considered. The analysis of the Si 2p, Al 2p and O 1s photoelectron peaks and the Si KLL and O KLL Auger peaks indicated that pumice is formed by tetrahedral silica with some units being replaced by aluminate, AlO2−. The acid treatment decreases the alkali and the aluminate ions. X-ray photoelectron spectra of the valence band of pumices and of standards of Al2O3 and SiO2 agree with the core-level results. To support the conclusions from the XPS …

Green analytical chemistry

2010

Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface

2016

At the water–air interface, the hydrogen-bond network of water molecules is interrupted, and accordingly, the structure and dynamics of the interfacial water molecules are altered considerably compared with the bulk. Such interfacial water molecules have been studied by surface-specific vibrational sum-frequency generation (SFG) spectroscopy probing high-frequency O–H stretch and H–O–H bending modes. In contrast, the low-frequency librational mode has been much less studied with SFG. Because this mode is sensitive to the hydrogen-bond connectivity, understanding the librational mode of the interfacial water is crucial for unveiling a microscopic view of the interfacial water. Here, we compu…

2017

The adsorption of molecular acceptors is a viable method for tuning the work function of metal electrodes. This, in turn, enables adjusting charge injection barriers between the electrode and organic semiconductors. Here, we demonstrate the potential of pyrene-tetraone (PyT) and its derivatives dibromopyrene-tetraone (Br-PyT) and dinitropyrene-tetraone (NO2-PyT) for modifying the electronic properties of Au(111) and Ag(111) surfaces. The systems are investigated by complementary theoretical and experimental approaches, including photoelectron spectroscopy, the X-ray standing wave technique, and density functional theory simulations. For some of the investigated interfaces the trends expecte…