Molecular core binding energies for some monosubstituted benzenes, as determined by X-ray photoelectron spectroscopy

1971 ◽  
pp. 516b ◽  
Author(s):  
D. T. Clark ◽  
D. Kilcast ◽  
W. K. R. Musgrave
Keyword(s):  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
X Ray ◽  
Molecular Core ◽  
Monosubstituted Benzenes

N1s core binding energies for 2-, 3-, and 4-substituted pyridines determined by X-ray photoelectron spectroscopy. Correlations with theoretical models, substituent parameters, and gas phase basicities

1980 ◽  
Vol 58 (7) ◽  
pp. 694-703 ◽  
Author(s):  
R. S. Brown ◽  
A. Tse
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Chemical Shifts ◽  
Theoretical Models ◽  
Binding Energies ◽  
X Ray ◽  
Theoretical Approaches ◽  
Substituted Pyridines ◽  
Monosubstituted Benzenes ◽  
Gas Phase Basicities

N1s binding energies for 36 pyridines substituted at the 2-, 3-, and 4-positions have been determined by X-ray photoelectron spectroscopy. The differences in BE relative to pyridine are analysed in terms of existing theoretical approaches (electrostatic, ground potential, and relaxation potential models) and compared with [Formula: see text] values calculated for analogous monosubstituted benzenes. One finds good correlations of [Formula: see text] with solution determined σ-substituent values although some substituent values deviate from the correlation probably due to solution effects which are not present in the gas phase. Correlations between [Formula: see text] and 14N nmr chemical shifts are poor, particularly for electron withdrawing substituents. The relationship between [Formula: see text] and gas phase basicity values (ΔG0) is good, and it appears as if the [Formula: see text] is more sensitive to the substituent than ΔG0. MINDO/3 calculations on the methoxypyridines and their conjugate acids employing full geometry optimizations are presented and analysed in order to determine the effect of geometric relaxation on the gas phase basicity.

Characterizing the Thermomechanical Degradation of a Filled Elastomer by Morphology and X Ray Photoelectron Spectroscopy

2001 ◽  
Vol 702 ◽  
Author(s):  
Giovanni F Crosta ◽  
Art J Nelson ◽  
Marina C Camatini
Keyword(s):  
Photoelectron Spectroscopy ◽  
Intrinsic Property ◽  
Binding Energies ◽  
Structural Domain ◽  
X Ray ◽  
Vulcanized Rubber ◽  
A Value ◽  
Debris Particles ◽  
Morphological Descriptor ◽  
Microscopy Images

ABSTRACTThree types of debris particles, denoted by L2, H2 and K3 respectively, originated from the abrasion of silica-filled, vulcanized rubber under different test conditions (severity) were analyzed and compared. The structural fractal dimension, DFS, of the particle perimeter was chosen as a morphological descriptor (but not necessarily as an intrinsic property of the fractured material !). Said dimension was estimated by processing light microscopy images. A value of the morphological threshold, TST, which separates the textural from the structural domain in the RICHARDSON plot was determined in order to maximize discrimination between the three particle types and rank them by increasing values of DFS. Particles from the highest severity test (K3) exhibited the highest value of DFS. X ray photoelectron spectroscopy (XPS) provided elemental composition, core level binding energies and the speciation of C, N, O, Si and S. As a result, L2 debris was found to originate from two processes: fracture of rubber and segregation of extender oil. Evidence has come both from morphology and XPS. Particles of H2 and K3 were ascribed to fracture alone. Comparison between K3 and the reference material, rasped rubber (RAS), shows the following: a) increase of the [S]/[C] surface atomic concentration ratio from RAS to K3; b) existence of multiple bonding states of S in K3 with energy peaking at 162.9 ± 0.3 eV ([-S-S-]n); c) weak contribution of R-S-O-R oxidized S species in K3 at 165 eV, not seen in RAS; d) no evidence of either SO3 or SO4 groups in any material. Although preliminary, these results prove the ability of morphological analysis and XPS to characterize the surface properties of debris particles non destructively.

Electronic structure modification in Fe substituted β-Ga2O3 from resonant photoemission and soft x-ray absotption spectroscopies

2021 ◽  
Author(s):  
Sahadeb Ghosh ◽  
Mangala Nand ◽  
Rajiv Kamparath ◽  
Mukul Gupta ◽  
Devdatta M Phase ◽  
...  
Keyword(s):  
Thin Films ◽  
Photoelectron Spectroscopy ◽  
Rf Magnetron Sputtering ◽  
Binding Energies ◽  
Transfer System ◽  
Structure Modification ◽  
X Ray ◽  
Resonant Photoemission ◽  
A Charge ◽  
Fe Substitution

Abstract Oriented thin films of β-(Ga1-xFex)2O3 have been deposited by RF magnetron sputtering on c-Al2O3 and GaN substrates. The itinerant character of Fe 3d states forming the top of the valence band (VB) of Fe substituted of β-Ga2O3 thin films has been determined from resonant photoelectron spectroscopy (RPES). Further, admixture of itinerant and localized character of these Fe 3d sates is obtained for larger binding energies i.e deeper of VB. The bottom of the conduction band (CB) for β-(Ga1-xFex)2O3 is also found to be strongly hybridized states involving Fe 3d and O 2p states as compared to that of Ga 4s in pristine β-Ga2O3. This suggests that β-Ga2O3 transforms from band like system to a charge transfer system with Fe substitution. Furthermore, the bandgap red shits with Fe composition, which has been found to be primarily related to the shift of the CB edge.

scholarly journals Synthesis of new Ln4(Al2O6F2)O2 (Ln = Sm, Eu, Gd) phases with a cuspidine-related structure

IUCrJ ◽  
2019 ◽  
Vol 6 (1) ◽  
pp. 128-135 ◽  
Author(s):  
Aroa Morán-Ruiz ◽  
Aritza Wain-Martin ◽  
Alodia Orera ◽  
María Luisa Sanjuán ◽  
Aitor Larrañaga ◽  
...  
Keyword(s):  
Rare Earth ◽  
Low Temperature ◽  
Raman Spectra ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Temperature Reaction ◽  
Rietveld Refinements ◽  
X Ray ◽  
Vinylidene Difluoride ◽  
Vacant Position

The first fluorination of the cuspidine-related phases of Ln4(Al2O7□)O2 (where Ln = Sm, Eu, Gd) is reported. A low-temperature reaction with poly(vinylidene difluoride) lead to the fluorine being substituted in place of oxygen and inserted into the vacant position between the dialuminate groups. X-ray photoelectron spectroscopy shows the presence of the F 1s photoelectron together with an increase in Al 2p and rare-earth 4d binding energies supporting F incorporation. Energy-dispersive X-ray spectroscopy analyses are consistent with the formula Ln4(Al2O6F2)O2, confirming that substitution of one oxygen by two fluoride atoms has been achieved. Rietveld refinements show an expansion in the cell upon fluorination and confirm that the incorporation of fluoride in the Ln4(Al2O7□)O2 structure results in changes in Al coordination from four to five. Thus, the isolated tetrahedral dialuminate Al2O7 groups are converted to chains of distorted square-based pyramids. These structural results are also discussed based on Raman spectra.

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