X-ray photoelectron spectroscopic study of sulphonamides: Charge distribution and tautomerism

1984 ◽  
Vol 49 (1) ◽  
pp. 51-57 ◽  
Author(s):  
Otto Exner ◽  
Tomáš Juška
Keyword(s):  
Solid State ◽  
Spectroscopic Study ◽  
Charge Distribution ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Physical Methods ◽  
X Ray ◽  
Alkali Salts

The X-ray photoelectron spectra of several sulphonamides, N-substituted sulphonamides, and their alkali salts were registered in the solid state. When comparing the salts with the corresponding acids, shifts of the N1s, S2p, and O1s core binding energies were observed which were discussed in terms of the charge distribution in the anion. In the case of N-hydroxybenzenesulphonamide (III) these shifts can also serve to confirm the tautomeric structure of the anion (B) as it has been inferred from other physical methods.

scholarly journals The Importance of CH···X (X = O, π) Interaction of a New Mixed Ligand Cu(II) Coordination Polymer: Structure, Hirshfeld Surface and Theoretical Studies

Crystals ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 455 ◽  
Author(s):  
Saikat Seth
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Noncovalent Interactions ◽  
Carbonyl Oxygen ◽  
Hirshfeld Surface ◽  
Mixed Ligand ◽  
Binding Energies ◽  
Zigzag Chain ◽  
X Ray ◽  
Π Interactions

In this study, a new equimolar (1:1:1) mixed ligand Cu(II) polymer, [Cu(IDA)(ImP)]n (1) with iminodiacetato (IDA) and imidazo[1,2-a]-pyridine (ImP) was synthesized and characterized by single crystal X-ray diffraction analysis. X-ray crystallography reveals that compound (1) consists of polymeric zigzag chain along [010] the carboxylate carbonyl oxygen atom by two-fold symmetry screw axis. The solid-state structure is stabilized through C–H···O hydrogen bonds and C–H···π interactions that lead the molecules to generate two-dimensional supramolecular assemblies. The intricate combinations of hydrogen bonds and C–H···π interactions are fully described along with computational studies. A thorough analysis of Hirshfeld surface and fingerprint plots elegantly quantify the interactions involved within the structure. The binding energies associated with the noncovalent interactions observed in the crystal structure and the interplay between them were calculated using theoretical DFT calculations. Weak noncovalent interactions were analyzed and characterized using Bader’s theory of ‘‘atoms-in-molecules’’ (AIM). Finally, the solid-state supramolecular assembly was characterized by the “Noncovalent Interaction” (NCI) plot index.

X-Ray photoelectron spectroscopy of monosubstituted perfluorobenzenes

1977 ◽  
Vol 55 (8) ◽  
pp. 1279-1284 ◽  
Author(s):  
Barry C. Trudell ◽  
S. James W. Price
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Atomic Charges ◽  
X Ray ◽  
Sophisticated Analysis ◽  
Charge Calculations

The gas phase X-ray photoelectron spectra, XPS, were observed for the series C6F5X (X = F, Cl, I, Br, H). Binding energies were determined from the spectra using the ESCAPLOT Program. Charge calculations were carried out using Equalization of Electronegativity, CNDO/2, and ACHARGE approaches on each molecule. The more sophisticated analysis leads to the following equation correlating the (C 1s) binding energies and the atomic charges qi[Formula: see text]

XPS Spectra of Spin-Triplet Cobalt(III) Complexes

1979 ◽  
Vol 34 (10) ◽  
pp. 1468-1470 ◽  
Author(s):  
Dennis G. Brown ◽  
Ulrich Weser
Keyword(s):  
Triplet State ◽  
Spectral Region ◽  
Magnetic Moments ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Xps Spectra ◽  
Satellite Structure ◽  
X Ray ◽  
Spin Triplet

Abstract The X-ray photoelectron spectra of cobalt(III) complexes in an unusual spin triplet state are reported. The binding energies in the 2P spectral region are somewhat low and the spectra exhibit rather strong satellite structure. The Co 2P1/2-CO 2P3/2 separations and satellite intensities appear to be related to the magnetic moments of the complexes as has been suggested previously for cobalt(II) compounds.

An X-Ray Photoelectron Spectroscopic Study of the Free Surface Segregation of Impurities in Platinum and Palladium

1987 ◽  
Vol 41 (3) ◽  
pp. 516-522
Author(s):  
Alan J. Paul ◽  
Peter M. A. Sherwood
Keyword(s):  
Free Surface ◽  
Spectroscopic Study ◽  
Photoelectron Spectroscopy ◽  
Surface Segregation ◽  
Pure Metal ◽  
Binding Energies ◽  
X Ray ◽  
The Core ◽  
Segregation Of Impurities ◽  
Elemental Form

X-ray photoelectron spectroscopy has been used to observe the free surface segregation of impurities in samples of platinum and palladium. Heating in vacuo to 600°C promoted the surface segregation of silver, gold, and carbon in platinum and the surface segregation of silver and sulfur in palladium. All species segregated in their elemental form. The core level binding energies of the silver and gold segregants were lower than those measured for the corresponding pure metal states.

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