Theoretical assessment of vibrationally resolved C1s X-ray photoelectron spectra of simple cyclic molecules

2020 ◽  
Vol 22 (35) ◽  
pp. 20014-20026 ◽  
Author(s):  
Weijie Hua ◽  
Guangjun Tian ◽  
Yi Luo
Keyword(s):  
Photoelectron Spectra ◽  
Core Hole ◽  
X Ray ◽  
Cyclic Molecules ◽  
Theoretical Assessment ◽  
Acceptable Agreement

Vibrationally-resolved K-edge XPS simulation by the full/equivalent core-hole method is enabled and assessment of the C1s spectra of cyclic molecules shows excellent/acceptable agreement with the experiment.

Modeling of X-ray photoelectron spectra: surface and core hole effects

2014 ◽  
Vol 46 (10-11) ◽  
pp. 920-923 ◽  
Author(s):  
Nicolas Pauly ◽  
Sven Tougaard ◽  
Francisco Yubero
Keyword(s):  
Photoelectron Spectra ◽  
Core Hole ◽  
X Ray

The influence of core hole relaxation on the main-line intensities in X-ray photoelectron spectra

2002 ◽  
Vol 123 (1) ◽  
pp. 1-10 ◽  
Author(s):  
V.G. Yarzhemsky ◽  
V.I. Nefedov ◽  
M.B. Trzhaskovskaya ◽  
I.M. Band ◽  
R. Szargan
Keyword(s):  
Photoelectron Spectra ◽  
Main Line ◽  
Core Hole ◽  
X Ray ◽  
Line Intensities

scholarly journals Modification of Wood with Monoethanolamino-borate by The Data of X-Ray Photoelectron Spectroscopy

2018 ◽  
Vol 196 ◽  
pp. 04005
Author(s):  
Irina Stepina ◽  
Irina Kotlyarova
Keyword(s):  
Particle Size ◽  
Photoelectron Spectroscopy ◽  
Model Compound ◽  
Hydrolytic Stability ◽  
Photoelectron Spectra ◽  
Wood Cellulose ◽  
Rapid Loss ◽  
X Ray ◽  
Wood Protection ◽  
Cellulose Materials

The difficulty of wood protection from biocorrosion and fire is due to the fact that modifiers in use are washed out from the surface of the substrate under the influence of environmental factors. This results in a rapid loss of the protective effect and other practically important wood characteristics caused by the modification. To solve this problem is the aim of our work. Here, monoethanolaminoborate is used as a modifier, where electron-donating nitrogen atom provides a coordination number equal to four to a boron atom, which determines the hydrolytic stability of the compounds formed. Alpha-cellulose ground mechanically to a particle size of 1 mm at most was used as a model compound for the modification. X-ray photoelectron spectra were recorded on the XSAM-800 spectrometer (Kratos, UK). Prolonged extraction of the modified samples preceded the registration of the photoelectron spectra to exclude the fixation of the modifier molecules unreacted with cellulose. As a result of the experiment, boron and nitrogen atoms were found in the modified substrate, which indicated the hydrolytic stability of the bonds formed between the modifier molecules and the substrate. Therefore monoethanolaminoborate can be considered as a non-extractable modifier for wood-cellulose materials.

scholarly journals Impact of high temperatures on aluminoceladonite studied by Mössbauer, Raman, X-ray diffraction and X-ray photoelectron spectroscopy

2021 ◽  
Author(s):  
Mariola Kądziołka-Gaweł ◽  
Maria Czaja ◽  
Mateusz Dulski ◽  
Tomasz Krzykawski ◽  
Magdalena Szubka
Keyword(s):  
Photoelectron Spectroscopy ◽  
Integral Intensity ◽  
Photoelectron Spectra ◽  
X Ray Diffraction ◽  
Structural Reorganization ◽  
Oh Groups ◽  
X Ray ◽  
Al Content ◽  
Integral Intensity Ratio ◽  
Higher Temperature

AbstractMössbauer, Raman, X-ray diffraction and X-ray photoelectron spectroscopies were used to examine the effects of temperature on the structure of two aluminoceladonite samples. The process of oxidation of Fe2+ to Fe3+ ions started at about 350 °C for the sample richer in Al and at 300 °C for the sample somewhat lower Al-content. Mössbauer results show that this process may be associated with dehydroxylation or even initiate it. The first stage of dehydroxylation takes place at a temperature > 350 °C when the adjacent OH groups are replaced with a single residual oxygen atom. Up to ~500 °C, Fe ions do not migrate from cis-octahedra to trans-octahedra sites, but the coordination number of polyhedra changes from six to five. This temperature can be treated as the second stage of dehydroxylation. The temperature dependence on the integral intensity ratio between bands centered at ~590 and 705 cm−1 (I590/I705) clearly reflects the temperature at which six-coordinated polyhedra are transformed into five-coordinated polyhedra. X-ray photoelectron spectra obtained in the region of the Si2p, Al2p, Fe2p, K2p and O1s core levels, highlighted a route to identify the position of Si, Al, K and Fe cations in a structure of layered silicates with temperature. All the measurements show that the sample with a higher aluminum content and a lower iron content in octahedral sites starts to undergo a structural reorganization at a relatively higher temperature than the less aluminum-rich sample does. This suggests that iron may perform an important role in the initiation of the dehydroxylation of aluminoceladonites.

X-RAY PHOTOELECTRON SPECTRA OF PHOSPHORUS YLIDES. PROBING THE PHOSPHORUS-CARBON YLIDE BOND

1974 ◽  
Vol 3 (5) ◽  
pp. 405-408 ◽  
Author(s):  
Manabu Seno ◽  
Shinji Tsuchiya ◽  
Teruzo Asahara
Keyword(s):  
Photoelectron Spectra ◽  
Phosphorus Ylides ◽  
X Ray

scholarly journals X-ray photoelectron spectra of iron-sulphur proteins

1975 ◽  
Vol 149 (2) ◽  
pp. 471-474 ◽  
Author(s):  
P T Andrews ◽  
C E Johnson ◽  
B Wallbank ◽  
R Cammack ◽  
D O Hall ◽  
...  
Keyword(s):  
Magnetic Susceptibility ◽  
Magnetic State ◽  
High Potential ◽  
Spin Coupling ◽  
Photoelectron Spectra ◽  
Clostridium Pasteurianum ◽  
Active Centre ◽  
Core Polarization ◽  
X Ray ◽  
Polarization Splitting

The X-ray photoelectron spectra of the 2p, 3s and 3p levels of iron in oxidized Clostridium pasteurianum ferredoxin indicate that the eight iron atoms in the molecule are indistinguishable. Their magnetic state is indicated both by core polarization splitting of the 3s electrons, and by ‘shake-up’ satellites on the 2p lines. Similar satellites are observed in the 2p lines of reduced Chromatium high-potential iron-sulphur proteins and oxidized spinach ferredoxin, indicating that there too the iron atoms are magnetic. The low observed magnetic susceptibility of these proteins is therefore due to spin-coupling between the iron atoms in the active centre.

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