Chemical and electronic structures of liquid methanol from x-ray emission spectroscopy and density functional theory

2005 ◽  
Vol 71 (10) ◽  
Author(s):  
Stepan Kashtanov ◽  
Andreas Augustson ◽  
Jan-Erik Rubensson ◽  
Joseph Nordgren ◽  
Hans Ågren ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Emission Spectroscopy ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray

Pressure-induced phase transition in LaCo5 studied by x-ray emission spectroscopy, x-ray diffraction, and density functional theory

2016 ◽  
Vol 94 (16) ◽  
Author(s):  
Hitoshi Yamaoka ◽  
Yoshiya Yamamoto ◽  
Eike F. Schwier ◽  
Naohito Tsujii ◽  
Masahiro Yoshida ◽  
...  
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Emission Spectroscopy ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

Unraveling the Electronic Structures of Low-Valent Naphthalene and Anthracene Iron Complexes: X-ray, Spectroscopic, and Density Functional Theory Studies

2012 ◽  
Vol 51 (12) ◽  
pp. 6719-6730 ◽  
Author(s):  
Eva-Maria Schnöckelborg ◽  
Marat M. Khusniyarov ◽  
Bas de Bruin ◽  
František Hartl ◽  
Thorsten Langer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Iron Complexes ◽  
Functional Theory ◽  
X Ray ◽  
Low Valent

X-Ray structures, Mössbauer hyperfine parameters, and molecular orbital descriptions of the phthalocyaninato iron(II) azole complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 894-903
Author(s):  
Dustin E. Nevonen ◽  
Laura S. Ferch ◽  
Victor Y. Chernii ◽  
David E. Herbert ◽  
Johan van Lierop ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Reasonable Agreement ◽  
Hyperfine Parameters ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography

The electronic structures of a set of PcFe(azole)2 complexes (azole = imidazole, [Formula: see text]-methylimidazole, pyrazole, isoxazole, thiazole, 1,2,4-triazole, 3-amino-1,2,4,-triazole, and 5-amino-1,2,3,4-tetrazole) were examined by Mössbauer spectroscopy and Density Functional Theory (DFT) calculations. In addition, the geometric distortions in these compounds were elucidated by X-ray crystallography for imidazole, pyrazole, and thiazole-containing compounds. Predicted by DFT calculations, Mössbauer hyperfine parameters for all compounds are in reasonable agreement with experimental results, and the influence of the [Formula: see text]-donor and [Formula: see text]-acceptor properties of the axial azoles on the electronic structure of the PcFe(azole)2 complexes is demonstrated by comparison with the reference PcFePy2 compound.

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