scholarly journals The electronic structure and deexcitation pathways of an isolated metalloporphyrin ion resolved by metal L-edge spectroscopy

2021 ◽  
Vol 12 (11) ◽  
pp. 3966-3976
Author(s):  
Kaja Schubert ◽  
Meiyuan Guo ◽  
Kaan Atak ◽  
Simon Dörner ◽  
Christine Bülow ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Electronic Structure ◽  
Gas Phase ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray ◽  
Active Space ◽  
X Ray Absorption

Near-edge X-ray absorption mass spectrometry (NEXAMS) and restricted active space (RAS) quantum mechanical calculations at the metal L-edge reveal the electronic structure and orbital-specific deexcitation pathways of gas-phase metalloporphyrins.

Near-Edge X-ray Absorption Mass Spectrometry of a Gas-Phase Peptide

2012 ◽  
Vol 116 (44) ◽  
pp. 10745-10751 ◽  
Author(s):  
O. González-Magaña ◽  
G. Reitsma ◽  
M. Tiemens ◽  
L. Boschman ◽  
R. Hoekstra ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
X Ray ◽  
X Ray Absorption

NEXAFS and XPS studies of nitrosyl chloride

2015 ◽  
Vol 17 (14) ◽  
pp. 9040-9048 ◽  
Author(s):  
Luca Schio ◽  
Cui Li ◽  
Susanna Monti ◽  
Peter Salén ◽  
Vasyl Yatsyna ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
Gas Phase ◽  
Theoretical Study ◽  
Nitrosyl Chloride ◽  
X Ray ◽  
Absorption Fine ◽  
Nexafs Spectroscopy ◽  
X Ray Absorption

The electronic structure of nitrosyl chloride (ClNO) has been investigated in the gas phase by X-ray Photoelectron (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy at the Cl 2p, Cl 2s, N 1s and O 1s edges in a combined experimental and theoretical study.

scholarly journals Near edge X-ray absorption mass spectrometry of gas phase proteins: the influence of protein size

2016 ◽  
Vol 18 (37) ◽  
pp. 26213-26223 ◽  
Author(s):  
D. Egorov ◽  
L. Schwob ◽  
M. Lalande ◽  
R. Hoekstra ◽  
T. Schlathölter
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
X Ray ◽  
Protein Size ◽  
X Ray Absorption

The response of gas-phase proteins upon soft X-ray absorption depends strongly on the proteins size.

Structural characterization of metal complexes in aqueous solutions: a XAS study of stannous fluoride

2018 ◽  
Vol 20 (18) ◽  
pp. 12727-12735 ◽  
Author(s):  
Marco A. Alsina ◽  
Jean-François Gaillard
Keyword(s):  
Aqueous Solutions ◽  
Metal Complexes ◽  
Absorption Spectroscopy ◽  
Structural Characterization ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray ◽  
Fluoride Complexes ◽  
X Ray Absorption

The identity and structure of tin(ii)-fluoride complexes formed in aqueous solutions are determined by combining X-ray absorption spectroscopy, thermodynamic modeling and quantum mechanical calculations.

GAS PHASE X-RAY ABSORPTION SPECTROSCOPY WITH AN ELECTRON YIELD DETECTOR

1986 ◽  
Vol 47 (C8) ◽  
pp. C8-149-C8-151
Author(s):  
F. W. LYTLE ◽  
R. B. GREEGOR ◽  
G. H. VIA ◽  
J. M. BROWN ◽  
G. MEITZNER
Keyword(s):  
Gas Phase ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
Electron Yield ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

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